Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513830/Gau-3945.inp" -scrdir="/scratch/webmo-13362/513830/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3946. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Aug-2020 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. ---------------------------------------------------------------- #N M06/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ---------------------------------------------------------------- 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-54/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; -------------------- m-toluic acid C8H8O2 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 C 6 B8 7 A7 2 D6 0 O 9 B9 6 A8 7 D7 0 H 10 B10 9 A9 6 D8 0 O 9 B11 6 A10 7 D9 0 H 5 B12 6 A11 7 D10 0 H 4 B13 5 A12 6 D11 0 H 3 B14 2 A13 7 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.49976 B2 1.39853 B3 1.38957 B4 1.38961 B5 1.39456 B6 1.39035 B7 1.08961 B8 1.47916 B9 1.34968 B10 0.97267 B11 1.21031 B12 1.08705 B13 1.08848 B14 1.09104 B15 1.09607 B16 1.09886 B17 1.09803 A1 120.53282 A2 121.25171 A3 120.15569 A4 119.26766 A5 118.14616 A6 120.71161 A7 117.60403 A8 112.96018 A9 105.37388 A10 125.1041 A11 119.88151 A12 119.92634 A13 119.00317 A14 111.50873 A15 111.35898 A16 111.48166 D1 179.40834 D2 0.06704 D3 0.02851 D4 -0.15804 D5 -179.79558 D6 -179.95952 D7 -179.96752 D8 179.998 D9 0.02307 D10 -179.90151 D11 -179.84106 D12 179.78228 D13 171.24409 D14 -68.67435 D15 50.59409 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.499762 3 6 0 1.204604 0.000000 2.210257 4 6 0 1.222070 0.012267 3.599658 5 6 0 0.029406 0.023461 4.312707 6 6 0 -1.180053 0.021620 3.618445 7 6 0 -1.187717 0.009278 2.222482 8 1 0 -2.150084 0.006305 1.711516 9 6 0 -2.487058 0.029994 4.310965 10 8 0 -2.370401 0.042398 5.655538 11 1 0 -3.282463 0.046915 5.993478 12 8 0 -3.565665 0.026588 3.761933 13 1 0 0.029876 0.031470 5.399731 14 1 0 2.172233 0.010962 4.130678 15 1 0 2.144992 -0.010847 1.657156 16 1 0 -1.007860 -0.155231 -0.401868 17 1 0 0.372172 0.953310 -0.400214 18 1 0 0.648621 -0.789478 -0.402102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499762 0.000000 3 C 2.517202 1.398525 0.000000 4 C 3.801466 2.429644 1.389565 0.000000 5 C 4.312871 2.813197 2.408721 1.389609 0.000000 6 C 3.806066 2.425245 2.769485 2.402215 1.394559 7 C 2.519958 1.390354 2.392370 2.775554 2.418807 8 H 2.748124 2.160495 3.391564 3.864782 3.393621 9 C 4.977025 3.753561 4.247616 3.776758 2.516473 10 O 6.132349 4.784462 4.965120 4.139251 2.750023 11 H 6.833633 5.565093 5.869304 5.101215 3.714030 12 O 5.183321 4.222806 5.016360 4.790506 3.637017 13 H 5.399905 3.900211 3.399076 2.159156 1.087054 14 H 4.667035 3.411809 2.150452 1.088482 2.150582 15 H 2.710586 2.150786 1.091040 2.150729 3.395413 16 H 1.096073 2.157793 3.426702 4.583978 4.830638 17 H 1.098855 2.158059 2.901087 4.196054 4.815987 18 H 1.098030 2.158951 2.785106 4.121375 4.824285 6 7 8 9 10 6 C 0.000000 7 C 1.396038 0.000000 8 H 2.139526 1.089608 0.000000 9 C 1.479160 2.459771 2.621306 0.000000 10 O 2.359472 3.631213 3.950336 1.349681 0.000000 11 H 3.171995 4.313906 4.429349 1.861130 0.972667 12 O 2.389928 2.832815 2.491684 1.210306 2.239340 13 H 2.153371 3.402636 4.284366 2.742330 2.413895 14 H 3.391213 3.863998 4.953261 4.662817 4.791838 15 H 3.860522 3.380377 4.295454 5.338563 6.031473 16 H 4.027883 2.635645 2.407729 4.942988 6.211903 17 H 4.407615 3.194212 3.423156 5.587747 6.709963 18 H 4.490738 3.301302 3.596304 5.719879 6.819202 11 12 13 14 15 11 H 0.000000 12 O 2.249535 0.000000 13 H 3.365170 3.950990 0.000000 14 H 5.764116 5.749756 2.490102 0.000000 15 H 6.947251 6.086303 4.299113 2.473768 0.000000 16 H 6.790812 4.890057 5.896635 5.539367 3.768408 17 H 7.420055 5.804209 5.882714 4.965605 2.881885 18 H 7.553570 5.980415 5.892204 4.848525 2.661942 16 17 18 16 H 0.000000 17 H 1.770128 0.000000 18 H 1.773753 1.764578 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.914301 -1.386525 0.005283 2 6 0 -1.785254 -0.399382 -0.004000 3 6 0 -2.043241 0.975142 -0.004171 4 6 0 -1.008686 1.902813 -0.000443 5 6 0 0.313190 1.474270 0.002152 6 6 0 0.586581 0.106773 0.000365 7 6 0 -0.459366 -0.817837 -0.003363 8 1 0 -0.210629 -1.878669 -0.006550 9 6 0 1.968241 -0.421366 -0.000134 10 8 0 2.903763 0.551474 0.004357 11 1 0 3.758514 0.087274 0.003582 12 8 0 2.264827 -1.594764 -0.003926 13 1 0 1.131267 2.190115 0.003435 14 1 0 -1.234324 2.967651 -0.001701 15 1 0 -3.078657 1.319039 -0.008295 16 1 0 -2.554550 -2.410016 -0.150993 17 1 0 -3.453906 -1.368394 0.962352 18 1 0 -3.649430 -1.164011 -0.779410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6439994 0.9470007 0.7002965 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 166 symmetry adapted cartesian basis functions of A symmetry. There are 166 symmetry adapted basis functions of A symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.0404549551 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 166 RedAO= T EigKep= 4.15D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=102035819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06) = -459.838209612 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28058 -19.22006 -10.39177 -10.27546 -10.27369 Alpha occ. eigenvalues -- -10.26937 -10.26906 -10.26766 -10.26525 -10.25801 Alpha occ. eigenvalues -- -1.12939 -1.03611 -0.88016 -0.79743 -0.77397 Alpha occ. eigenvalues -- -0.70414 -0.67341 -0.60926 -0.59585 -0.53155 Alpha occ. eigenvalues -- -0.50313 -0.48666 -0.47221 -0.46496 -0.44978 Alpha occ. eigenvalues -- -0.43281 -0.42854 -0.40932 -0.39725 -0.37150 Alpha occ. eigenvalues -- -0.36596 -0.35459 -0.33605 -0.29137 -0.26924 Alpha occ. eigenvalues -- -0.25950 Alpha virt. eigenvalues -- -0.03841 0.00265 0.06705 0.08638 0.10768 Alpha virt. eigenvalues -- 0.12978 0.14703 0.16223 0.16819 0.18622 Alpha virt. eigenvalues -- 0.19618 0.20513 0.23901 0.26539 0.29027 Alpha virt. eigenvalues -- 0.30464 0.31447 0.32710 0.38082 0.40381 Alpha virt. eigenvalues -- 0.46017 0.50083 0.52521 0.54054 0.54387 Alpha virt. eigenvalues -- 0.55351 0.55786 0.57009 0.58457 0.60949 Alpha virt. eigenvalues -- 0.61177 0.62343 0.63353 0.64231 0.66189 Alpha virt. eigenvalues -- 0.67756 0.71376 0.74330 0.75150 0.75349 Alpha virt. eigenvalues -- 0.76833 0.79220 0.80222 0.80243 0.81161 Alpha virt. eigenvalues -- 0.84018 0.85048 0.87951 0.89800 0.90802 Alpha virt. eigenvalues -- 0.91444 0.94439 0.97117 0.98863 1.00127 Alpha virt. eigenvalues -- 1.05499 1.05756 1.09909 1.13940 1.15360 Alpha virt. eigenvalues -- 1.17741 1.25009 1.25260 1.28138 1.30421 Alpha virt. eigenvalues -- 1.33398 1.36943 1.37285 1.40223 1.42957 Alpha virt. eigenvalues -- 1.45584 1.46729 1.48368 1.48571 1.56945 Alpha virt. eigenvalues -- 1.68049 1.70492 1.76896 1.78007 1.79347 Alpha virt. eigenvalues -- 1.81665 1.83736 1.85181 1.86479 1.87097 Alpha virt. eigenvalues -- 1.88843 1.90403 1.90584 1.94318 2.01026 Alpha virt. eigenvalues -- 2.03946 2.07303 2.08773 2.11599 2.13038 Alpha virt. eigenvalues -- 2.15643 2.19304 2.25932 2.27106 2.28397 Alpha virt. eigenvalues -- 2.29709 2.30709 2.36787 2.40730 2.48210 Alpha virt. eigenvalues -- 2.49401 2.60030 2.60563 2.62325 2.68882 Alpha virt. eigenvalues -- 2.69082 2.75020 2.76628 2.79182 2.87752 Alpha virt. eigenvalues -- 2.91458 2.99262 3.09595 3.17515 3.40949 Alpha virt. eigenvalues -- 3.89529 4.06165 4.07848 4.08751 4.19163 Alpha virt. eigenvalues -- 4.22800 4.31301 4.40386 4.47448 4.70190 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.28058 -19.22006 -10.39177 -10.27546 -10.27369 1 1 C 1S 0.00000 0.00001 -0.00002 0.00848 -0.00007 2 2S 0.00001 0.00002 -0.00007 0.00034 -0.00004 3 2PX 0.00000 0.00003 0.00000 -0.00016 -0.00003 4 2PY 0.00001 -0.00000 0.00002 -0.00005 -0.00003 5 2PZ 0.00000 0.00000 -0.00000 0.00003 -0.00000 6 3S -0.00017 0.00010 0.00082 0.00164 -0.00066 7 3PX 0.00001 0.00002 0.00025 0.00124 -0.00009 8 3PY -0.00012 0.00001 0.00032 0.00035 -0.00015 9 3PZ -0.00001 -0.00001 0.00002 -0.00019 0.00004 10 4XX 0.00001 0.00001 -0.00001 -0.00027 0.00001 11 4YY -0.00000 -0.00000 0.00000 -0.00029 -0.00002 12 4ZZ 0.00001 0.00002 -0.00003 -0.00016 -0.00003 13 4XY 0.00000 0.00000 0.00001 -0.00007 -0.00000 14 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 15 4YZ 0.00000 -0.00000 -0.00000 0.00001 0.00000 16 2 C 1S 0.00001 0.00001 -0.00003 0.99012 -0.00562 17 2S 0.00008 0.00002 -0.00015 0.05691 -0.00018 18 2PX -0.00001 0.00002 -0.00005 0.00008 0.00002 19 2PY -0.00000 -0.00004 -0.00001 0.00007 0.00003 20 2PZ -0.00000 -0.00000 0.00000 0.00001 0.00000 21 3S -0.00132 -0.00009 0.00156 -0.01890 -0.00315 22 3PX -0.00065 -0.00018 0.00163 -0.00320 -0.00183 23 3PY -0.00021 0.00073 0.00050 -0.00175 -0.00166 24 3PZ 0.00000 0.00000 -0.00001 0.00002 -0.00001 25 4XX -0.00003 -0.00000 0.00004 -0.01251 0.00012 26 4YY -0.00001 0.00001 -0.00001 -0.01248 0.00007 27 4ZZ 0.00002 0.00002 -0.00006 -0.01257 0.00012 28 4XY 0.00001 0.00002 -0.00002 -0.00007 -0.00001 29 4XZ -0.00000 -0.00000 0.00000 -0.00001 0.00000 30 4YZ -0.00000 -0.00000 0.00000 -0.00001 0.00000 31 3 C 1S -0.00001 -0.00000 0.00000 0.04793 -0.00118 32 2S -0.00002 -0.00000 0.00003 0.00223 -0.00027 33 2PX 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133 4YY -0.00908 0.00007 -0.00032 -0.00004 0.00014 134 4ZZ -0.00902 0.00008 0.00044 -0.00005 0.00005 135 4XY 0.00008 -0.00001 -0.00038 0.00001 -0.00002 136 4XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 137 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 138 11 H 1S 0.00051 -0.00002 0.00022 -0.00002 -0.00001 139 2S -0.00114 -0.00006 -0.00007 0.00002 0.00015 140 12 O 1S -0.00004 0.99223 -0.00004 0.00000 0.00002 141 2S 0.00036 0.02631 0.00085 0.00001 0.00006 142 2PX -0.00005 -0.00027 0.00004 0.00002 -0.00003 143 2PY -0.00001 0.00126 0.00011 0.00001 0.00002 144 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 145 3S -0.00236 0.01864 -0.00555 -0.00025 -0.00052 146 3PX 0.00049 -0.00076 -0.00022 -0.00001 0.00036 147 3PY -0.00041 0.00248 -0.00259 -0.00002 -0.00013 148 3PZ -0.00000 0.00001 -0.00001 0.00000 0.00000 149 4XX 0.00018 -0.00915 0.00061 0.00001 0.00009 150 4YY 0.00009 -0.00852 -0.00008 0.00002 0.00010 151 4ZZ 0.00020 -0.00915 0.00071 -0.00002 0.00001 152 4XY -0.00001 -0.00021 0.00002 0.00000 0.00003 153 4XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 154 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 155 13 H 1S 0.00018 0.00003 -0.00005 0.00007 -0.00004 156 2S -0.00069 0.00008 -0.00017 0.00058 0.00057 157 14 H 1S 0.00006 -0.00001 0.00003 -0.00006 -0.00008 158 2S 0.00009 -0.00016 0.00044 -0.00044 -0.00046 159 15 H 1S 0.00005 0.00002 -0.00005 0.00002 0.00005 160 2S 0.00017 0.00005 -0.00024 0.00066 0.00048 161 16 H 1S -0.00000 0.00001 -0.00004 -0.00008 -0.00002 162 2S -0.00004 -0.00002 0.00009 -0.00031 0.00009 163 17 H 1S 0.00001 -0.00001 -0.00002 -0.00012 0.00000 164 2S 0.00002 0.00002 -0.00003 0.00052 -0.00001 165 18 H 1S 0.00001 -0.00001 -0.00002 -0.00009 0.00001 166 2S 0.00001 -0.00000 -0.00001 0.00029 0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.26937 -10.26906 -10.26766 -10.26525 -10.25801 1 1 C 1S -0.00079 0.00023 0.00008 -0.00101 0.99183 2 2S -0.00013 0.00001 -0.00006 -0.00015 0.05745 3 2PX 0.00005 0.00002 -0.00002 0.00005 -0.00004 4 2PY 0.00002 0.00002 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0.00203 0.00286 0.00791 29 4XZ -0.00009 0.00001 -0.00000 -0.00000 -0.00000 30 4YZ -0.00007 -0.00002 -0.00001 0.00001 0.00000 31 3 C 1S 0.04644 0.10046 0.01328 -0.05583 0.00893 32 2S -0.09012 -0.19988 -0.02558 0.11377 -0.01722 33 2PX -0.03006 0.03731 0.03866 -0.06489 0.15403 34 2PY 0.01399 0.00409 0.21035 0.01237 0.03519 35 2PZ 0.00011 0.00013 0.00019 -0.00016 0.00069 36 3S -0.07453 -0.16470 -0.03043 0.08978 -0.04213 37 3PX -0.00303 0.03918 0.00914 -0.05851 0.06051 38 3PY -0.00581 -0.00341 0.05546 -0.00370 0.00743 39 3PZ -0.00021 0.00015 0.00014 -0.00028 0.00027 40 4XX -0.00074 -0.00123 0.00316 0.00250 0.00182 41 4YY -0.00026 -0.00076 -0.00269 -0.00368 -0.00454 42 4ZZ 0.00352 0.00649 0.00109 -0.00321 0.00030 43 4XY 0.00451 0.00162 0.00860 -0.00076 0.00192 44 4XZ -0.00002 -0.00004 0.00002 0.00003 0.00001 45 4YZ -0.00000 0.00001 0.00003 -0.00002 0.00001 46 4 C 1S -0.01431 -0.01713 -0.09868 0.04005 -0.00616 47 2S 0.02844 0.03354 0.19930 -0.08247 0.01375 48 2PX 0.08141 0.14376 -0.09702 -0.08059 -0.02792 49 2PY 0.02987 0.02362 0.07480 -0.05737 -0.16307 50 2PZ 0.00021 0.00037 -0.00029 -0.00023 -0.00003 51 3S 0.03212 0.02021 0.17246 -0.05635 -0.01870 52 3PX 0.01103 0.03365 -0.03568 -0.02914 -0.01501 53 3PY 0.00684 0.01298 0.05714 -0.03948 -0.05122 54 3PZ 0.00018 0.00008 -0.00011 -0.00004 -0.00003 55 4XX 0.00340 0.00191 -0.00405 0.00146 -0.00476 56 4YY -0.00236 -0.00204 0.00373 -0.00079 0.00165 57 4ZZ -0.00080 -0.00135 -0.00574 0.00206 -0.00052 58 4XY -0.00468 -0.00829 0.00092 0.00281 -0.00169 59 4XZ -0.00000 -0.00000 0.00002 0.00000 -0.00001 60 4YZ -0.00003 -0.00002 -0.00001 0.00002 0.00001 61 5 C 1S -0.07834 -0.07537 0.07549 0.01107 0.02850 62 2S 0.15455 0.14878 -0.15186 -0.02263 -0.05831 63 2PX 0.02254 -0.05897 -0.10041 0.04934 -0.14050 64 2PY 0.01133 0.03125 0.07449 -0.12962 -0.18448 65 2PZ -0.00000 -0.00011 -0.00007 -0.00005 -0.00030 66 3S 0.13478 0.12560 -0.13313 -0.01911 -0.04964 67 3PX 0.02049 -0.00176 -0.04842 -0.00304 -0.07063 68 3PY 0.01556 0.00958 0.00496 -0.03878 -0.07292 69 3PZ -0.00007 -0.00001 -0.00007 -0.00003 -0.00015 70 4XX 0.00235 0.00019 0.00442 -0.00657 -0.00277 71 4YY 0.00073 0.00040 -0.00321 0.00653 0.00065 72 4ZZ -0.00537 -0.00535 0.00482 0.00051 0.00113 73 4XY -0.00124 0.00393 -0.00592 0.00115 0.00015 74 4XZ 0.00001 0.00002 0.00001 -0.00001 0.00001 75 4YZ 0.00000 0.00001 -0.00002 0.00002 0.00002 76 6 C 1S -0.00790 0.02053 -0.00244 -0.08525 -0.02056 77 2S 0.01547 -0.04442 0.00472 0.17495 0.04142 78 2PX 0.09203 -0.16455 0.01122 -0.03224 -0.17837 79 2PY 0.10578 0.05015 -0.20549 -0.01056 0.05957 80 2PZ 0.00031 -0.00009 -0.00042 -0.00011 0.00005 81 3S 0.02839 -0.02160 0.02274 0.13856 0.04103 82 3PX 0.01976 -0.04253 -0.00448 0.02606 -0.03000 83 3PY 0.00837 0.00316 -0.04332 -0.00452 -0.00274 84 3PZ 0.00021 0.00000 -0.00005 -0.00006 0.00003 85 4XX -0.00251 -0.00742 0.00419 -0.00687 0.00232 86 4YY 0.00312 0.00759 -0.00347 0.00133 -0.00472 87 4ZZ -0.00048 0.00114 -0.00026 -0.00364 -0.00116 88 4XY -0.00670 0.00444 0.00291 -0.00138 -0.00089 89 4XZ -0.00003 0.00001 0.00001 -0.00000 0.00002 90 4YZ -0.00001 0.00001 0.00001 0.00001 -0.00002 91 7 C 1S 0.09285 -0.05993 -0.05810 0.03974 0.00682 92 2S -0.18062 0.11741 0.11829 -0.08109 -0.01322 93 2PX 0.00835 -0.03606 0.11926 0.18224 0.02513 94 2PY -0.03363 0.00221 -0.07512 0.06994 0.16172 95 2PZ 0.00011 0.00003 -0.00001 0.00036 0.00066 96 3S -0.14953 0.09580 0.09730 -0.08126 -0.01333 97 3PX -0.01690 -0.00930 0.03017 0.07009 -0.02702 98 3PY 0.00428 -0.01373 -0.06259 0.03482 0.07081 99 3PZ -0.00021 -0.00012 -0.00014 0.00032 0.00016 100 4XX 0.00069 -0.00287 -0.00123 -0.00157 -0.00494 101 4YY -0.00297 0.00297 0.00134 0.00202 0.00250 102 4ZZ 0.00697 -0.00438 -0.00334 0.00193 0.00014 103 4XY 0.00382 0.00007 0.00346 0.00859 0.00406 104 4XZ -0.00001 -0.00001 -0.00000 0.00003 0.00000 105 4YZ -0.00003 0.00003 0.00003 0.00001 0.00002 106 8 H 1S -0.04970 0.03913 0.08948 -0.04322 -0.08245 107 2S -0.00379 0.01038 0.02061 -0.01092 -0.03836 108 9 C 1S -0.02863 0.09504 -0.02254 0.04409 -0.00449 109 2S 0.06202 -0.20625 0.05045 -0.09781 0.01291 110 2PX -0.01558 0.07152 -0.06876 -0.16225 0.20184 111 2PY 0.05071 -0.14152 -0.00246 -0.11034 0.03406 112 2PZ 0.00014 -0.00045 0.00001 -0.00057 0.00041 113 3S 0.03097 -0.14160 0.04286 -0.08294 -0.01566 114 3PX -0.00234 0.03336 -0.02494 -0.01758 0.06491 115 3PY 0.01461 -0.02783 -0.01629 -0.02095 -0.00976 116 3PZ -0.00002 -0.00009 -0.00006 -0.00008 0.00006 117 4XX -0.00327 0.00345 0.00333 0.01068 0.00211 118 4YY 0.00162 0.00211 -0.00613 -0.00636 -0.00030 119 4ZZ -0.00271 0.00881 -0.00116 0.00661 -0.00319 120 4XY -0.00165 -0.00381 0.00421 -0.01156 0.00419 121 4XZ -0.00000 -0.00002 0.00002 -0.00004 0.00003 122 4YZ 0.00001 -0.00003 -0.00001 -0.00007 0.00002 123 10 O 1S 0.01139 -0.02220 -0.00196 -0.01271 0.01891 124 2S -0.02767 0.05376 0.00266 0.02918 -0.03813 125 2PX -0.09211 0.25613 0.01490 0.32008 -0.11581 126 2PY 0.00104 0.02497 -0.00710 0.08019 -0.16128 127 2PZ -0.00011 0.00035 0.00005 0.00063 -0.00060 128 3S -0.03412 0.06433 0.01823 0.04262 -0.07703 129 3PX -0.04751 0.12949 0.00674 0.17048 -0.06150 130 3PY 0.00295 0.01268 -0.00938 0.03908 -0.09253 131 3PZ -0.00004 0.00018 0.00001 0.00032 -0.00033 132 4XX -0.00151 0.00493 0.00029 0.01076 -0.00872 133 4YY -0.00093 0.00032 -0.00052 -0.00565 0.01367 134 4ZZ -0.00031 0.00035 -0.00071 -0.00048 0.00067 135 4XY 0.00601 -0.01738 0.00045 -0.01795 0.00498 136 4XZ 0.00002 -0.00006 -0.00000 -0.00005 0.00000 137 4YZ 0.00000 -0.00002 -0.00000 -0.00004 0.00005 138 11 H 1S -0.04656 0.12341 0.00767 0.14248 -0.03189 139 2S -0.01246 0.04024 0.00036 0.05993 -0.02098 140 12 O 1S 0.00467 -0.03711 0.02265 -0.01018 0.00545 141 2S -0.01121 0.08359 -0.04973 0.02186 -0.00851 142 2PX 0.00020 0.02659 -0.04510 -0.04928 0.10163 143 2PY 0.00619 -0.02963 0.01652 -0.03538 0.04859 144 2PZ 0.00001 -0.00008 0.00005 -0.00018 0.00031 145 3S -0.00557 0.10015 -0.08154 0.03219 -0.03403 146 3PX -0.00103 0.01265 -0.02229 -0.02474 0.05807 147 3PY 0.00706 -0.02183 0.00575 -0.01983 0.02186 148 3PZ 0.00004 -0.00006 0.00002 -0.00010 0.00016 149 4XX -0.00093 0.00024 0.00264 0.00319 -0.00328 150 4YY 0.00105 -0.00504 0.00193 -0.00549 0.00608 151 4ZZ -0.00011 0.00028 -0.00029 -0.00029 0.00107 152 4XY -0.00052 0.00314 -0.00363 -0.00489 0.00824 153 4XZ -0.00000 0.00001 -0.00001 -0.00001 0.00002 154 4YZ 0.00001 -0.00002 0.00001 -0.00003 0.00003 155 13 H 1S 0.06382 0.04390 -0.07271 -0.03319 -0.14233 156 2S 0.00749 0.01167 -0.01824 -0.00739 -0.07481 157 14 H 1S 0.01472 0.00970 0.12178 -0.05154 -0.07230 158 2S 0.00305 0.00087 0.03780 -0.01593 -0.04251 159 15 H 1S -0.01883 -0.08706 0.00295 0.07686 -0.07628 160 2S -0.00052 -0.01807 0.00379 0.02395 -0.03832 161 16 H 1S 0.09834 0.02639 0.06267 0.01341 0.04868 162 2S 0.02213 0.00768 0.02579 0.00633 0.01636 163 17 H 1S 0.10244 0.01193 0.04540 0.04236 0.05068 164 2S 0.02416 0.00309 0.01781 0.01663 0.02559 165 18 H 1S 0.10285 0.00867 0.04226 0.04842 0.04836 166 2S 0.02456 0.00174 0.01672 0.01925 0.02298 21 22 23 24 25 O O O O O Eigenvalues -- 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0.00000 0.27677 149 4XX 0.00000 0.00000 0.00000 0.00069 150 4YY 0.00000 0.00000 0.00000 -0.00008 0.00270 151 4ZZ 0.00000 0.00000 0.00000 0.00010 -0.00003 152 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 156 2S -0.00002 0.00010 0.00000 -0.00000 0.00000 157 14 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 158 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 159 15 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 160 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 161 16 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 162 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 163 17 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 164 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 165 18 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 166 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 151 152 153 154 155 151 4ZZ 0.00030 152 4XY 0.00000 0.00199 153 4XZ -0.00000 -0.00000 0.00015 154 4YZ -0.00000 0.00000 -0.00000 0.00257 155 13 H 1S -0.00000 0.00000 0.00000 0.00000 0.21844 156 2S -0.00000 -0.00000 -0.00000 0.00000 0.09649 157 14 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00001 158 2S -0.00000 0.00000 0.00000 -0.00000 -0.00074 159 15 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 161 16 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 162 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 163 17 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 164 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 165 18 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 166 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 156 157 158 159 160 156 2S 0.11898 157 14 H 1S -0.00065 0.22104 158 2S -0.00280 0.10196 0.12471 159 15 H 1S -0.00000 -0.00001 -0.00080 0.22009 160 2S -0.00015 -0.00075 -0.00315 0.10558 0.13766 161 16 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 162 2S -0.00000 0.00000 0.00000 0.00001 0.00003 163 17 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00011 164 2S -0.00000 -0.00000 -0.00000 0.00006 0.00096 165 18 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00023 166 2S -0.00000 -0.00000 -0.00000 0.00013 0.00190 161 162 163 164 165 161 16 H 1S 0.21423 162 2S 0.09729 0.11457 163 17 H 1S -0.00043 -0.00550 0.21381 164 2S -0.00600 -0.01414 0.09891 0.11939 165 18 H 1S -0.00043 -0.00543 -0.00045 -0.00647 0.21390 166 2S -0.00586 -0.01375 -0.00644 -0.01746 0.09963 166 166 2S 0.12072 Gross orbital populations: 1 1 1 C 1S 1.98993 2 2S 0.65889 3 2PX 0.71146 4 2PY 0.71133 5 2PZ 0.71618 6 3S 0.69441 7 3PX 0.35031 8 3PY 0.35309 9 3PZ 0.38598 10 4XX 0.00128 11 4YY 0.00503 12 4ZZ 0.00506 13 4XY 0.00655 14 4XZ 0.00922 15 4YZ 0.00179 16 2 C 1S 1.99001 17 2S 0.70080 18 2PX 0.75704 19 2PY 0.75725 20 2PZ 0.56039 21 3S 0.45372 22 3PX 0.11885 23 3PY 0.08054 24 3PZ 0.38973 25 4XX 0.00667 26 4YY 0.00619 27 4ZZ -0.01919 28 4XY 0.01239 29 4XZ 0.00607 30 4YZ 0.00539 31 3 C 1S 1.99001 32 2S 0.70032 33 2PX 0.74908 34 2PY 0.76559 35 2PZ 0.55894 36 3S 0.52339 37 3PX 0.26367 38 3PY 0.19734 39 3PZ 0.42157 40 4XX 0.01354 41 4YY 0.00470 42 4ZZ -0.02020 43 4XY 0.01034 44 4XZ 0.00236 45 4YZ 0.00551 46 4 C 1S 1.98998 47 2S 0.69858 48 2PX 0.76502 49 2PY 0.75108 50 2PZ 0.56581 51 3S 0.51983 52 3PX 0.16922 53 3PY 0.26329 54 3PZ 0.42579 55 4XX 0.00403 56 4YY 0.01461 57 4ZZ -0.02014 58 4XY 0.00984 59 4XZ 0.00569 60 4YZ 0.00219 61 5 C 1S 1.99001 62 2S 0.70091 63 2PX 0.76778 64 2PY 0.75907 65 2PZ 0.55220 66 3S 0.51816 67 3PX 0.21135 68 3PY 0.25269 69 3PZ 0.41084 70 4XX 0.00945 71 4YY 0.00750 72 4ZZ -0.02047 73 4XY 0.01180 74 4XZ 0.00391 75 4YZ 0.00433 76 6 C 1S 1.98997 77 2S 0.69640 78 2PX 0.73654 79 2PY 0.77434 80 2PZ 0.60072 81 3S 0.48891 82 3PX 0.15017 83 3PY 0.06293 84 3PZ 0.43150 85 4XX 0.00833 86 4YY 0.00566 87 4ZZ -0.01805 88 4XY 0.01206 89 4XZ 0.00331 90 4YZ 0.00632 91 7 C 1S 1.99005 92 2S 0.70122 93 2PX 0.76882 94 2PY 0.75688 95 2PZ 0.55217 96 3S 0.52795 97 3PX 0.21207 98 3PY 0.28943 99 3PZ 0.41270 100 4XX 0.00476 101 4YY 0.01378 102 4ZZ -0.02041 103 4XY 0.01030 104 4XZ 0.00594 105 4YZ 0.00214 106 8 H 1S 0.52842 107 2S 0.29050 108 9 C 1S 1.99014 109 2S 0.72214 110 2PX 0.72034 111 2PY 0.71676 112 2PZ 0.49378 113 3S 0.25987 114 3PX 0.16823 115 3PY -0.00125 116 3PZ 0.26768 117 4XX 0.00368 118 4YY 0.01779 119 4ZZ -0.02862 120 4XY 0.05255 121 4XZ 0.00989 122 4YZ 0.02665 123 10 O 1S 1.99170 124 2S 0.90882 125 2PX 0.84937 126 2PY 1.00839 127 2PZ 1.07943 128 3S 0.96387 129 3PX 0.44837 130 3PY 0.59504 131 3PZ 0.73425 132 4XX 0.02621 133 4YY 0.00133 134 4ZZ -0.00799 135 4XY 0.01202 136 4XZ 0.00075 137 4YZ 0.00505 138 11 H 1S 0.45986 139 2S 0.10733 140 12 O 1S 1.99182 141 2S 0.90702 142 2PX 1.08659 143 2PY 0.92571 144 2PZ 0.86857 145 3S 1.02846 146 3PX 0.65763 147 3PY 0.45303 148 3PZ 0.57784 149 4XX -0.00954 150 4YY 0.00124 151 4ZZ -0.00611 152 4XY 0.00753 153 4XZ 0.00072 154 4YZ 0.01093 155 13 H 1S 0.53211 156 2S 0.28467 157 14 H 1S 0.53715 158 2S 0.29862 159 15 H 1S 0.53568 160 2S 0.30872 161 16 H 1S 0.52788 162 2S 0.29003 163 17 H 1S 0.52515 164 2S 0.28544 165 18 H 1S 0.52610 166 2S 0.29086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.279189 0.336938 -0.068812 0.005886 0.000915 0.006022 2 C 0.336938 4.659063 0.547634 -0.017374 -0.033620 -0.023991 3 C -0.068812 0.547634 4.960269 0.538801 -0.044266 -0.040081 4 C 0.005886 -0.017374 0.538801 4.899456 0.515819 -0.012655 5 C 0.000915 -0.033620 -0.044266 0.515819 5.010886 0.518388 6 C 0.006022 -0.023991 -0.040081 -0.012655 0.518388 4.947606 7 C -0.048678 0.516250 -0.037173 -0.049793 -0.086108 0.502914 8 H -0.007963 -0.038571 0.005284 0.000152 0.005317 -0.037087 9 C -0.000258 0.007124 0.000783 0.004512 -0.037232 0.294664 10 O 0.000000 -0.000043 -0.000004 0.000324 0.000524 -0.095119 11 H -0.000000 -0.000000 0.000001 0.000009 -0.000480 0.011289 12 O -0.000004 0.001089 -0.000007 -0.000071 0.004101 -0.094947 13 H 0.000010 0.000588 0.003804 -0.039965 0.355265 -0.030914 14 H -0.000175 0.002624 -0.034994 0.358251 -0.034099 0.002392 15 H -0.007140 -0.045142 0.357873 -0.038404 0.004074 0.000691 16 H 0.370362 -0.030847 0.003730 -0.000146 -0.000007 0.000211 17 H 0.366172 -0.027065 -0.003211 -0.000053 0.000024 -0.000141 18 H 0.368038 -0.028807 -0.003460 0.000073 0.000012 -0.000124 7 8 9 10 11 12 1 C -0.048678 -0.007963 -0.000258 0.000000 -0.000000 -0.000004 2 C 0.516250 -0.038571 0.007124 -0.000043 -0.000000 0.001089 3 C -0.037173 0.005284 0.000783 -0.000004 0.000001 -0.000007 4 C -0.049793 0.000152 0.004512 0.000324 0.000009 -0.000071 5 C -0.086108 0.005317 -0.037232 0.000524 -0.000480 0.004101 6 C 0.502914 -0.037087 0.294664 -0.095119 0.011289 -0.094947 7 C 5.100288 0.348568 -0.035060 0.004523 -0.000268 0.002362 8 H 0.348568 0.535458 -0.009197 0.000313 -0.000026 0.011953 9 C -0.035060 -0.009197 4.360712 0.281155 -0.009438 0.571828 10 O 0.004523 0.000313 0.281155 8.292588 0.222681 -0.097414 11 H -0.000268 -0.000026 -0.009438 0.222681 0.333144 0.010486 12 O 0.002362 0.011953 0.571828 -0.097414 0.010486 8.091988 13 H 0.004998 -0.000156 -0.009849 0.007074 -0.000206 0.000084 14 H 0.001138 0.000019 -0.000135 -0.000002 -0.000000 0.000000 15 H 0.005118 -0.000152 0.000011 -0.000000 0.000000 -0.000000 16 H -0.002074 0.004812 0.000006 0.000000 -0.000000 -0.000001 17 H -0.000512 0.000139 0.000003 -0.000000 0.000000 -0.000000 18 H 0.001312 0.000055 0.000002 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000010 -0.000175 -0.007140 0.370362 0.366172 0.368038 2 C 0.000588 0.002624 -0.045142 -0.030847 -0.027065 -0.028807 3 C 0.003804 -0.034994 0.357873 0.003730 -0.003211 -0.003460 4 C -0.039965 0.358251 -0.038404 -0.000146 -0.000053 0.000073 5 C 0.355265 -0.034099 0.004074 -0.000007 0.000024 0.000012 6 C -0.030914 0.002392 0.000691 0.000211 -0.000141 -0.000124 7 C 0.004998 0.001138 0.005118 -0.002074 -0.000512 0.001312 8 H -0.000156 0.000019 -0.000152 0.004812 0.000139 0.000055 9 C -0.009849 -0.000135 0.000011 0.000006 0.000003 0.000002 10 O 0.007074 -0.000002 -0.000000 0.000000 -0.000000 -0.000000 11 H -0.000206 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 O 0.000084 0.000000 -0.000000 -0.000001 -0.000000 -0.000000 13 H 0.530408 -0.004201 -0.000158 -0.000000 -0.000000 -0.000000 14 H -0.004201 0.549666 -0.004711 0.000002 -0.000000 -0.000003 15 H -0.000158 -0.004711 0.568914 0.000036 0.001130 0.002256 16 H -0.000000 0.000002 0.000036 0.523374 -0.026078 -0.025469 17 H -0.000000 -0.000000 0.001130 -0.026078 0.531008 -0.030819 18 H -0.000000 -0.000003 0.002256 -0.025469 -0.030819 0.533891 Mulliken charges: 1 1 C -0.600505 2 C 0.174148 3 C -0.186170 4 C -0.164823 5 C -0.179513 6 C 0.050883 7 C -0.227808 8 H 0.181081 9 C 0.580368 10 O -0.616600 11 H 0.432808 12 O -0.501449 13 H 0.183218 14 H 0.164225 15 H 0.155604 16 H 0.182088 17 H 0.189403 18 H 0.183042 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045972 2 C 0.174148 3 C -0.030566 4 C -0.000598 5 C 0.003705 6 C 0.050883 7 C -0.046726 9 C 0.580368 10 O -0.183792 12 O -0.501449 Electronic spatial extent (au): = 1569.7113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2241 Y= 1.4870 Z= 0.0260 Tot= 1.9262 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8925 YY= -57.7165 ZZ= -59.1231 XY= 3.5895 XZ= -0.0429 YZ= -0.0454 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6849 YY= -3.1391 ZZ= -4.5458 XY= 3.5895 XZ= -0.0429 YZ= -0.0454 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.3054 YYY= 10.4598 ZZZ= 0.3485 XYY= -10.5688 XXY= 5.8715 XXZ= 0.1141 XZZ= 9.0125 YZZ= -4.1082 YYZ= -0.1055 XYZ= 0.1770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1117.8619 YYYY= -533.3190 ZZZZ= -62.8530 XXXY= 2.3600 XXXZ= 0.9053 YYYX= 10.2943 YYYZ= 0.7382 ZZZX= -1.1014 ZZZY= -0.5031 XXYY= -346.9231 XXZZ= -237.9758 YYZZ= -109.8820 XXYZ= -1.0582 YYXZ= 0.0345 ZZXY= -0.0351 N-N= 4.880404549551D+02 E-N=-2.046998060599D+03 KE= 4.551156495383D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.280576 28.998693 2 O -19.220063 28.999141 3 O -10.391766 15.846277 4 O -10.275460 15.840272 5 O -10.273693 15.838024 6 O -10.269373 15.837489 7 O -10.269059 15.838640 8 O -10.267658 15.844815 9 O -10.265249 15.840548 10 O -10.258008 15.840623 11 O -1.129389 2.510469 12 O -1.036108 2.844246 13 O -0.880158 1.496571 14 O -0.797434 1.552683 15 O -0.773969 1.610973 16 O -0.704142 1.472423 17 O -0.673411 1.727172 18 O -0.609257 1.456201 19 O -0.595848 1.745261 20 O -0.531550 1.270530 21 O -0.503132 2.066799 22 O -0.486664 1.713099 23 O -0.472214 1.531237 24 O -0.464955 1.608970 25 O -0.449776 1.430734 26 O -0.432808 0.959266 27 O -0.428539 1.430527 28 O -0.409320 1.977054 29 O -0.397250 1.218861 30 O -0.371500 1.095944 31 O -0.365964 1.534850 32 O -0.354593 1.460814 33 O -0.336047 2.305919 34 O -0.291367 2.411927 35 O -0.269240 1.230979 36 O -0.259503 1.169794 37 V -0.038407 1.592630 38 V 0.002647 1.372035 39 V 0.067051 1.844438 40 V 0.086377 1.252223 41 V 0.107684 1.026669 42 V 0.129781 1.010962 43 V 0.147029 1.027670 44 V 0.162227 1.392108 45 V 0.168190 1.194114 46 V 0.186223 1.195848 47 V 0.196180 1.237292 48 V 0.205134 1.418084 49 V 0.239006 1.753066 50 V 0.265388 2.677671 51 V 0.290267 1.898084 52 V 0.304642 1.575173 53 V 0.314471 1.819233 54 V 0.327100 1.584313 55 V 0.380823 1.918218 56 V 0.403806 1.903535 57 V 0.460166 2.052001 58 V 0.500835 1.940083 59 V 0.525212 2.527353 60 V 0.540537 1.999051 61 V 0.543873 2.063438 62 V 0.553515 1.972418 63 V 0.557858 2.105864 64 V 0.570091 2.008183 65 V 0.584572 2.357852 66 V 0.609487 2.004010 67 V 0.611770 2.136567 68 V 0.623431 2.154976 69 V 0.633526 2.139599 70 V 0.642312 2.059092 71 V 0.661888 2.212893 72 V 0.677555 2.781826 73 V 0.713764 2.506435 74 V 0.743301 2.485883 75 V 0.751497 2.380208 76 V 0.753486 2.441794 77 V 0.768332 2.277241 78 V 0.792198 2.619131 79 V 0.802219 2.795136 80 V 0.802433 2.986648 81 V 0.811610 2.780403 82 V 0.840180 2.497767 83 V 0.850478 2.489194 84 V 0.879511 2.478483 85 V 0.897997 2.548431 86 V 0.908016 2.962299 87 V 0.914440 2.599942 88 V 0.944388 3.463425 89 V 0.971171 2.630754 90 V 0.988628 2.580323 91 V 1.001270 2.574491 92 V 1.054990 3.351944 93 V 1.057558 2.544406 94 V 1.099085 2.482839 95 V 1.139398 2.406287 96 V 1.153597 2.411820 97 V 1.177415 2.704433 98 V 1.250090 2.457988 99 V 1.252601 2.792797 100 V 1.281380 2.764123 101 V 1.304209 2.441727 102 V 1.333981 2.726080 103 V 1.369434 2.550997 104 V 1.372846 2.723753 105 V 1.402226 2.613906 106 V 1.429572 2.674506 107 V 1.455841 2.653544 108 V 1.467290 2.802826 109 V 1.483675 2.685857 110 V 1.485711 2.685925 111 V 1.569449 2.765738 112 V 1.680488 3.223428 113 V 1.704917 2.790754 114 V 1.768958 3.027818 115 V 1.780068 3.096182 116 V 1.793465 2.889225 117 V 1.816648 3.264385 118 V 1.837357 3.254968 119 V 1.851809 3.127213 120 V 1.864793 3.177932 121 V 1.870971 3.090349 122 V 1.888426 3.393728 123 V 1.904035 3.234231 124 V 1.905836 3.270029 125 V 1.943181 3.387991 126 V 2.010258 3.514279 127 V 2.039458 3.543904 128 V 2.073029 3.410244 129 V 2.087732 3.419331 130 V 2.115994 3.486962 131 V 2.130376 3.412040 132 V 2.156435 3.613930 133 V 2.193042 3.479477 134 V 2.259322 3.695851 135 V 2.271062 3.598013 136 V 2.283966 3.710009 137 V 2.297089 3.685675 138 V 2.307091 3.733672 139 V 2.367875 3.679208 140 V 2.407296 3.889597 141 V 2.482098 3.761272 142 V 2.494012 4.252349 143 V 2.600297 3.893493 144 V 2.605632 4.261557 145 V 2.623251 4.478459 146 V 2.688821 4.353001 147 V 2.690822 3.984092 148 V 2.750195 4.652542 149 V 2.766279 4.617082 150 V 2.791817 4.684017 151 V 2.877523 4.601953 152 V 2.914584 4.755622 153 V 2.992616 5.015636 154 V 3.095952 4.832800 155 V 3.175154 5.177616 156 V 3.409493 5.355928 157 V 3.895291 10.499914 158 V 4.061646 10.307145 159 V 4.078479 10.364464 160 V 4.087508 10.346868 161 V 4.191635 10.390229 162 V 4.227998 10.325004 163 V 4.313006 10.451540 164 V 4.403864 10.658895 165 V 4.474484 11.289327 166 V 4.701902 10.525479 Total kinetic energy from orbitals= 4.551156495383D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513830/Gau-3946.EIn" output file "/scratch/webmo-13362/513830/Gau-3946.EOu" message file "/scratch/webmo-13362/513830/Gau-3946.EMs" fchk file "/scratch/webmo-13362/513830/Gau-3946.EFC" mat. el file "/scratch/webmo-13362/513830/Gau-3946.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513830/Gau-3946.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 56 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 56 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 56 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 142 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 142 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 142 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 168 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 18 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 36 to matrix element file. Write BOND TYPES from file 0 offset 0 length 36 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 18 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 18 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 18 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 18 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 18 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 72 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 18 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 18 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 18 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 18 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 18 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 18 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 18 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 54 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 54 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 13861 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 13861 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 13861 length 13861 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 13861 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 27556 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 41583 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 166 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 27556 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 13861 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 13861 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 13861 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 13861 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: m-toluic acid C8H8O2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.25798 2 C 1 s Val( 2s) 1.10048 -0.19486 3 C 1 s Ryd( 3s) 0.00025 1.33817 4 C 1 s Ryd( 4s) 0.00001 4.17047 5 C 1 px Val( 2p) 1.16664 -0.08190 6 C 1 px Ryd( 3p) 0.00170 0.57601 7 C 1 py Val( 2p) 1.18583 -0.08726 8 C 1 py Ryd( 3p) 0.00216 0.61898 9 C 1 pz Val( 2p) 1.25337 -0.10531 10 C 1 pz Ryd( 3p) 0.00034 0.63262 11 C 1 dxy Ryd( 3d) 0.00066 2.16656 12 C 1 dxz Ryd( 3d) 0.00097 2.10557 13 C 1 dyz Ryd( 3d) 0.00021 1.77220 14 C 1 dx2y2 Ryd( 3d) 0.00051 2.08263 15 C 1 dz2 Ryd( 3d) 0.00063 2.06890 16 C 2 s Cor( 1s) 2.00000 -10.27541 17 C 2 s Val( 2s) 0.88130 -0.05963 18 C 2 s Ryd( 3s) 0.00031 1.02736 19 C 2 s Ryd( 4s) 0.00007 4.24169 20 C 2 px Val( 2p) 1.07709 -0.01118 21 C 2 px Ryd( 3p) 0.00401 1.03932 22 C 2 py Val( 2p) 1.07775 -0.01288 23 C 2 py Ryd( 3p) 0.00403 1.03302 24 C 2 pz Val( 2p) 0.98204 -0.09983 25 C 2 pz Ryd( 3p) 0.00151 0.67852 26 C 2 dxy Ryd( 3d) 0.00062 2.40775 27 C 2 dxz Ryd( 3d) 0.00060 1.91052 28 C 2 dyz Ryd( 3d) 0.00048 1.91130 29 C 2 dx2y2 Ryd( 3d) 0.00078 2.46686 30 C 2 dz2 Ryd( 3d) 0.00048 2.28096 31 C 3 s Cor( 1s) 2.00000 -10.26928 32 C 3 s Val( 2s) 0.95697 -0.09250 33 C 3 s Ryd( 3s) 0.00057 1.21267 34 C 3 s Ryd( 4s) 0.00005 4.03174 35 C 3 px Val( 2p) 1.18647 -0.05575 36 C 3 px Ryd( 3p) 0.00486 1.09411 37 C 3 py Val( 2p) 1.07658 -0.00790 38 C 3 py Ryd( 3p) 0.00337 0.74396 39 C 3 pz Val( 2p) 0.97847 -0.11000 40 C 3 pz Ryd( 3p) 0.00041 0.62108 41 C 3 dxy Ryd( 3d) 0.00066 2.37658 42 C 3 dxz Ryd( 3d) 0.00035 1.78820 43 C 3 dyz Ryd( 3d) 0.00047 1.92256 44 C 3 dx2y2 Ryd( 3d) 0.00071 2.33460 45 C 3 dz2 Ryd( 3d) 0.00063 2.23198 46 C 4 s Cor( 1s) 2.00000 -10.26777 47 C 4 s Val( 2s) 0.96118 -0.09667 48 C 4 s Ryd( 3s) 0.00069 1.24227 49 C 4 s Ryd( 4s) 0.00004 3.99130 50 C 4 px Val( 2p) 1.06775 -0.00458 51 C 4 px Ryd( 3p) 0.00438 0.70883 52 C 4 py Val( 2p) 1.19602 -0.05593 53 C 4 py Ryd( 3p) 0.00534 1.09322 54 C 4 pz Val( 2p) 0.99785 -0.10926 55 C 4 pz Ryd( 3p) 0.00053 0.61437 56 C 4 dxy Ryd( 3d) 0.00061 2.36529 57 C 4 dxz Ryd( 3d) 0.00050 1.93238 58 C 4 dyz Ryd( 3d) 0.00036 1.78013 59 C 4 dx2y2 Ryd( 3d) 0.00070 2.33467 60 C 4 dz2 Ryd( 3d) 0.00062 2.23758 61 C 5 s Cor( 1s) 2.00000 -10.26899 62 C 5 s Val( 2s) 0.95705 -0.08885 63 C 5 s Ryd( 3s) 0.00055 1.32456 64 C 5 s Ryd( 4s) 0.00004 3.93500 65 C 5 px Val( 2p) 1.14934 -0.03649 66 C 5 px Ryd( 3p) 0.00446 1.00865 67 C 5 py Val( 2p) 1.11876 -0.02461 68 C 5 py Ryd( 3p) 0.00419 0.87824 69 C 5 pz Val( 2p) 0.96517 -0.10758 70 C 5 pz Ryd( 3p) 0.00064 0.61932 71 C 5 dxy Ryd( 3d) 0.00067 2.34752 72 C 5 dxz Ryd( 3d) 0.00044 1.84203 73 C 5 dyz Ryd( 3d) 0.00040 1.87378 74 C 5 dx2y2 Ryd( 3d) 0.00062 2.39383 75 C 5 dz2 Ryd( 3d) 0.00063 2.24760 76 C 6 s Cor( 1s) 2.00000 -10.27364 77 C 6 s Val( 2s) 0.90652 -0.06795 78 C 6 s Ryd( 3s) 0.00086 1.06253 79 C 6 s Ryd( 4s) 0.00008 4.20212 80 C 6 px Val( 2p) 1.09361 -0.03959 81 C 6 px Ryd( 3p) 0.00531 1.26639 82 C 6 py Val( 2p) 1.10601 -0.01877 83 C 6 py Ryd( 3p) 0.00513 1.12993 84 C 6 pz Val( 2p) 1.05701 -0.11316 85 C 6 pz Ryd( 3p) 0.00061 0.69110 86 C 6 dxy Ryd( 3d) 0.00070 2.51098 87 C 6 dxz Ryd( 3d) 0.00027 1.88861 88 C 6 dyz Ryd( 3d) 0.00058 1.92808 89 C 6 dx2y2 Ryd( 3d) 0.00082 2.47617 90 C 6 dz2 Ryd( 3d) 0.00046 2.30945 91 C 7 s Cor( 1s) 2.00000 -10.26524 92 C 7 s Val( 2s) 0.94877 -0.07653 93 C 7 s Ryd( 3s) 0.00061 1.33311 94 C 7 s Ryd( 4s) 0.00005 3.95507 95 C 7 px Val( 2p) 1.06342 0.00119 96 C 7 px Ryd( 3p) 0.00347 0.81681 97 C 7 py Val( 2p) 1.20362 -0.05657 98 C 7 py Ryd( 3p) 0.00515 1.13042 99 C 7 pz Val( 2p) 0.95864 -0.10516 100 C 7 pz Ryd( 3p) 0.00054 0.62277 101 C 7 dxy Ryd( 3d) 0.00067 2.39158 102 C 7 dxz Ryd( 3d) 0.00048 1.93285 103 C 7 dyz Ryd( 3d) 0.00033 1.79470 104 C 7 dx2y2 Ryd( 3d) 0.00064 2.37591 105 C 7 dz2 Ryd( 3d) 0.00062 2.26698 106 H 8 s Val( 1s) 0.73973 0.09231 107 H 8 s Ryd( 2s) 0.00145 0.60599 108 C 9 s Cor( 1s) 2.00000 -10.39174 109 C 9 s Val( 2s) 0.76253 -0.07918 110 C 9 s Ryd( 3s) 0.00372 1.57903 111 C 9 s Ryd( 4s) 0.00043 2.96419 112 C 9 px Val( 2p) 0.86654 -0.01024 113 C 9 px Ryd( 3p) 0.00599 0.73861 114 C 9 py Val( 2p) 0.71659 0.06075 115 C 9 py Ryd( 3p) 0.02116 0.81781 116 C 9 pz Val( 2p) 0.75581 -0.11785 117 C 9 pz Ryd( 3p) 0.00062 0.58123 118 C 9 dxy Ryd( 3d) 0.00440 2.56055 119 C 9 dxz Ryd( 3d) 0.00125 1.91026 120 C 9 dyz Ryd( 3d) 0.00330 2.12022 121 C 9 dx2y2 Ryd( 3d) 0.00225 2.52618 122 C 9 dz2 Ryd( 3d) 0.00041 2.33445 123 O 10 s Cor( 1s) 2.00000 -19.28050 124 O 10 s Val( 2s) 1.69281 -0.78887 125 O 10 s Ryd( 3s) 0.00083 1.94580 126 O 10 s Ryd( 4s) 0.00012 3.76935 127 O 10 px Val( 2p) 1.46932 -0.32444 128 O 10 px Ryd( 3p) 0.00110 1.26984 129 O 10 py Val( 2p) 1.73659 -0.35611 130 O 10 py Ryd( 3p) 0.00116 1.17475 131 O 10 pz Val( 2p) 1.82519 -0.34639 132 O 10 pz Ryd( 3p) 0.00073 0.96677 133 O 10 dxy Ryd( 3d) 0.00315 2.51857 134 O 10 dxz Ryd( 3d) 0.00006 1.81043 135 O 10 dyz Ryd( 3d) 0.00303 1.85595 136 O 10 dx2y2 Ryd( 3d) 0.00202 2.06830 137 O 10 dz2 Ryd( 3d) 0.00171 2.16528 138 H 11 s Val( 1s) 0.48259 0.13614 139 H 11 s Ryd( 2s) 0.00305 0.62944 140 O 12 s Cor( 1s) 2.00000 -19.21991 141 O 12 s Val( 2s) 1.70763 -0.69037 142 O 12 s Ryd( 3s) 0.00037 2.07336 143 O 12 s Ryd( 4s) 0.00009 3.60490 144 O 12 px Val( 2p) 1.82475 -0.26979 145 O 12 px Ryd( 3p) 0.00176 1.22154 146 O 12 py Val( 2p) 1.60321 -0.28562 147 O 12 py Ryd( 3p) 0.00046 1.36073 148 O 12 pz Val( 2p) 1.47253 -0.25498 149 O 12 pz Ryd( 3p) 0.00056 1.04343 150 O 12 dxy Ryd( 3d) 0.00454 2.22589 151 O 12 dxz Ryd( 3d) 0.00031 1.85421 152 O 12 dyz Ryd( 3d) 0.00464 2.01725 153 O 12 dx2y2 Ryd( 3d) 0.00396 2.39176 154 O 12 dz2 Ryd( 3d) 0.00115 2.09183 155 H 13 s Val( 1s) 0.74065 0.09135 156 H 13 s Ryd( 2s) 0.00088 0.58514 157 H 14 s Val( 1s) 0.75418 0.08312 158 H 14 s Ryd( 2s) 0.00077 0.55295 159 H 15 s Val( 1s) 0.76010 0.07507 160 H 15 s Ryd( 2s) 0.00094 0.56127 161 H 16 s Val( 1s) 0.75090 0.08084 162 H 16 s Ryd( 2s) 0.00065 0.64741 163 H 17 s Val( 1s) 0.74525 0.07922 164 H 17 s Ryd( 2s) 0.00080 0.63763 165 H 18 s Val( 1s) 0.74866 0.07787 166 H 18 s Ryd( 2s) 0.00077 0.63960 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.71375 2.00000 4.70632 0.00743 6.71375 C 2 -0.03106 2.00000 4.01816 0.01289 6.03106 C 3 -0.21056 2.00000 4.19848 0.01208 6.21056 C 4 -0.23658 2.00000 4.22280 0.01378 6.23658 C 5 -0.20295 2.00000 4.19031 0.01264 6.20295 C 6 -0.17798 2.00000 4.16315 0.01483 6.17798 C 7 -0.18699 2.00000 4.17444 0.01255 6.18699 H 8 0.25883 0.00000 0.73973 0.00145 0.74117 C 9 0.85500 2.00000 3.10148 0.04353 5.14500 O 10 -0.73781 2.00000 6.72391 0.01391 8.73781 H 11 0.51436 0.00000 0.48259 0.00305 0.48564 O 12 -0.62596 2.00000 6.60812 0.01784 8.62596 H 13 0.25847 0.00000 0.74065 0.00088 0.74153 H 14 0.24505 0.00000 0.75418 0.00077 0.75495 H 15 0.23896 0.00000 0.76010 0.00094 0.76104 H 16 0.24845 0.00000 0.75090 0.00065 0.75155 H 17 0.25395 0.00000 0.74525 0.00080 0.74605 H 18 0.25057 0.00000 0.74866 0.00077 0.74943 ==================================================================== * Total * 0.00000 19.99997 51.82924 0.17079 72.00000 Natural Population --------------------------------------------------------- Core 19.99997 ( 99.9998% of 20) Valence 51.82924 ( 99.6716% of 52) Natural Minimal Basis 71.82921 ( 99.7628% of 72) Natural Rydberg Basis 0.17079 ( 0.2372% of 72) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.61) C 2 [core]2s( 0.88)2p( 3.14)3p( 0.01) C 3 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.23)3p( 0.01) C 6 [core]2s( 0.91)2p( 3.26)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.23)3p( 0.01) H 8 1s( 0.74) C 9 [core]2s( 0.76)2p( 2.34)3p( 0.03)3d( 0.01) O 10 [core]2s( 1.69)2p( 5.03)3d( 0.01) H 11 1s( 0.48) O 12 [core]2s( 1.71)2p( 4.90)3d( 0.01) H 13 1s( 0.74) H 14 1s( 0.75) H 15 1s( 0.76) H 16 1s( 0.75) H 17 1s( 0.75) H 18 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 67.11563 4.88437 10 19 0 7 5 6 2 2 1.84 67.98854 4.01146 10 19 0 7 4 4 3 2 1.82 68.33022 3.66978 10 19 0 7 3 4 4 2 1.66 68.99214 3.00786 10 20 0 6 2 4 5 2 1.64 69.58503 2.41497 10 21 0 5 1 4 6 2 1.63 70.23991 1.76009 10 22 0 4 0 4 7 2 1.61 70.23991 1.76009 10 22 0 4 0 4 8 2 1.54 70.23991 1.76009 10 22 0 4 0 4 9 2 1.51 69.76713 2.23287 10 21 0 5 0 6 10 2 1.63 70.23991 1.76009 10 22 0 4 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 19.99997 (100.000% of 20) Valence Lewis 50.23994 ( 96.615% of 52) ================== ============================= Total Lewis 70.23991 ( 97.555% of 72) ----------------------------------------------------- Valence non-Lewis 1.64520 ( 2.285% of 72) Rydberg non-Lewis 0.11488 ( 0.160% of 72) ================== ============================= Total non-Lewis 1.76009 ( 2.445% of 72) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) O 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) O 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.97699) LP ( 1) O 10 s( 44.81%)p 1.23( 55.10%)d 0.00( 0.09%) 0.0000 0.6694 0.0022 -0.0025 -0.0575 0.0025 0.7400 -0.0055 0.0026 0.0000 0.0047 0.0000 -0.0002 0.0289 0.0090 12. (1.82832) LP ( 2) O 10 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 -0.0036 0.0000 0.9991 -0.0081 0.0001 -0.0034 -0.0404 -0.0001 -0.0003 13. (1.97751) LP ( 1) O 12 s( 58.87%)p 0.70( 41.08%)d 0.00( 0.05%) 0.0000 0.7673 0.0059 -0.0003 0.1618 0.0016 -0.6202 0.0010 -0.0020 0.0000 0.0085 0.0000 -0.0001 0.0159 0.0117 14. (1.84568) LP ( 2) O 12 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0006 0.0020 -0.0004 -0.9665 -0.0106 -0.2514 -0.0029 -0.0018 0.0000 -0.0446 -0.0001 -0.0001 0.0241 0.0008 15. (1.98371) BD ( 1) C 1- C 2 ( 49.09%) 0.7007* C 1 s( 29.39%)p 2.40( 70.56%)d 0.00( 0.05%) 0.0000 0.5420 -0.0125 0.0007 0.6328 0.0090 0.5523 0.0052 -0.0064 -0.0013 0.0191 -0.0002 -0.0001 0.0025 -0.0106 ( 50.91%) 0.7135* C 2 s( 31.79%)p 2.14( 68.17%)d 0.00( 0.04%) 0.0000 0.5638 0.0021 0.0015 -0.6200 0.0071 -0.5452 0.0046 0.0023 -0.0001 0.0144 -0.0002 -0.0002 0.0019 -0.0132 16. (1.99067) BD ( 1) C 1- H 16 ( 62.41%) 0.7900* C 1 s( 23.88%)p 3.18( 76.06%)d 0.00( 0.05%) 0.0000 0.4887 0.0024 -0.0004 0.2900 -0.0187 -0.8126 0.0007 -0.1260 0.0004 -0.0132 -0.0021 0.0052 -0.0145 -0.0109 ( 37.59%) 0.6131* H 16 s(100.00%) 1.0000 0.0004 17. (1.97921) BD ( 1) C 1- H 17 ( 62.62%) 0.7914* C 1 s( 23.27%)p 3.29( 76.67%)d 0.00( 0.05%) 0.0000 0.4824 0.0040 -0.0001 -0.4227 -0.0060 0.0204 -0.0138 0.7664 -0.0036 -0.0012 -0.0167 0.0019 0.0046 0.0156 ( 37.38%) 0.6114* H 17 s(100.00%) 1.0000 0.0012 18. (1.98321) BD ( 1) C 1- H 18 ( 62.48%) 0.7904* C 1 s( 23.45%)p 3.26( 76.49%)d 0.00( 0.05%) 0.0000 0.4842 0.0037 -0.0002 -0.5794 -0.0038 0.1819 -0.0166 -0.6292 0.0021 -0.0065 0.0188 -0.0072 0.0077 0.0064 ( 37.52%) 0.6126* H 18 s(100.00%) 1.0000 0.0009 19. (1.97594) BD ( 1) C 2- C 3 ( 50.61%) 0.7114* C 2 s( 33.77%)p 1.96( 66.18%)d 0.00( 0.05%) 0.0000 0.5811 -0.0016 -0.0008 -0.1708 -0.0203 0.7951 0.0028 0.0012 -0.0002 -0.0055 -0.0001 0.0002 -0.0157 -0.0135 ( 49.39%) 0.7028* C 3 s( 35.72%)p 1.80( 64.23%)d 0.00( 0.05%) 0.0000 0.5976 -0.0053 -0.0024 0.1307 -0.0203 -0.7903 -0.0126 0.0011 -0.0004 -0.0075 0.0000 -0.0001 -0.0148 -0.0153 20. (1.97557) BD ( 1) C 2- C 7 ( 50.54%) 0.7109* C 2 s( 34.37%)p 1.91( 65.58%)d 0.00( 0.05%) 0.0000 0.5863 -0.0015 -0.0010 0.7653 0.0000 -0.2640 -0.0216 0.0015 -0.0002 -0.0090 0.0002 -0.0002 0.0140 -0.0133 ( 49.46%) 0.7032* C 7 s( 36.23%)p 1.76( 63.72%)d 0.00( 0.05%) 0.0000 0.6018 -0.0090 -0.0009 -0.7664 -0.0144 0.2219 -0.0217 0.0008 -0.0004 -0.0114 -0.0001 0.0000 0.0119 -0.0150 21. (1.63725) BD ( 2) C 2- C 7 ( 50.88%) 0.7133* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0029 0.0005 0.0000 -0.0005 -0.0003 -0.0007 0.0000 -0.9997 0.0088 0.0001 -0.0209 -0.0054 0.0001 0.0001 ( 49.12%) 0.7009* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0010 0.0000 0.0000 0.0004 -0.0003 0.0022 -0.0002 -0.9998 -0.0018 0.0000 0.0139 -0.0161 0.0000 0.0000 22. (1.98025) BD ( 1) C 3- C 4 ( 50.16%) 0.7083* C 3 s( 35.91%)p 1.78( 64.05%)d 0.00( 0.05%) 0.0000 0.5991 -0.0121 0.0002 0.5812 -0.0106 0.5490 0.0345 0.0023 0.0001 0.0162 0.0001 0.0001 0.0037 -0.0149 ( 49.84%) 0.7060* C 4 s( 35.54%)p 1.81( 64.41%)d 0.00( 0.05%) 0.0000 0.5961 -0.0094 -0.0006 -0.6117 -0.0344 -0.5182 0.0135 -0.0018 -0.0002 0.0164 0.0001 0.0001 -0.0003 -0.0151 23. (1.66023) BD ( 2) C 3- C 4 ( 49.27%) 0.7020* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0007 -0.0002 0.0001 0.0034 -0.0002 -0.0003 -0.0004 -0.9998 0.0052 0.0000 -0.0203 -0.0041 0.0001 -0.0001 ( 50.73%) 0.7122* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 -0.0001 0.0000 0.0030 -0.0001 -0.0003 0.0001 -0.9997 0.0100 -0.0001 0.0051 0.0199 0.0000 0.0001 24. (1.98249) BD ( 1) C 3- H 15 ( 62.08%) 0.7879* C 3 s( 28.32%)p 2.53( 71.63%)d 0.00( 0.05%) 0.0000 0.5320 0.0140 0.0019 -0.8022 0.0182 0.2691 0.0021 -0.0025 0.0001 -0.0110 0.0002 0.0000 0.0145 -0.0141 ( 37.92%) 0.6158* H 15 s(100.00%) 1.0000 0.0021 25. (1.97960) BD ( 1) C 4- C 5 ( 49.85%) 0.7060* C 4 s( 35.49%)p 1.82( 64.46%)d 0.00( 0.05%) 0.0000 0.5956 -0.0093 -0.0006 0.7700 0.0258 -0.2246 0.0265 0.0023 0.0001 -0.0113 0.0001 0.0000 0.0121 -0.0153 ( 50.15%) 0.7082* C 5 s( 35.74%)p 1.80( 64.21%)d 0.00( 0.05%) 0.0000 0.5978 -0.0113 0.0009 -0.7533 -0.0033 0.2707 0.0361 -0.0008 0.0000 -0.0071 0.0001 0.0000 0.0145 -0.0152 26. (1.98261) BD ( 1) C 4- H 14 ( 62.36%) 0.7897* C 4 s( 28.93%)p 2.46( 71.02%)d 0.00( 0.05%) 0.0000 0.5376 0.0151 0.0010 -0.1750 0.0044 0.8242 -0.0179 -0.0009 0.0000 -0.0072 0.0000 -0.0001 -0.0161 -0.0136 ( 37.64%) 0.6135* H 14 s(100.00%) 1.0000 0.0018 27. (1.97534) BD ( 1) C 5- C 6 ( 48.76%) 0.6983* C 5 s( 34.90%)p 1.86( 65.05%)d 0.00( 0.05%) 0.0000 0.5907 -0.0071 -0.0022 0.1867 0.0212 -0.7843 -0.0044 0.0000 0.0000 -0.0053 0.0000 0.0001 -0.0160 -0.0156 ( 51.24%) 0.7158* C 6 s( 35.41%)p 1.82( 64.55%)d 0.00( 0.04%) 0.0000 0.5950 -0.0065 -0.0009 -0.1309 0.0139 0.7925 0.0086 0.0021 0.0001 -0.0043 0.0000 0.0001 -0.0143 -0.0122 28. (1.64995) BD ( 2) C 5- C 6 ( 46.42%) 0.6813* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0002 -0.0001 0.0000 0.0014 0.0000 0.0004 0.0000 -0.9998 0.0000 0.0000 0.0070 0.0198 0.0000 0.0001 ( 53.58%) 0.7320* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0001 0.0000 0.0000 0.0009 0.0001 0.0027 0.0000 -0.9999 0.0001 0.0000 0.0044 -0.0122 0.0000 0.0000 29. (1.98137) BD ( 1) C 5- H 13 ( 63.04%) 0.7940* C 5 s( 29.31%)p 2.41( 70.65%)d 0.00( 0.05%) 0.0000 0.5412 0.0141 0.0010 0.6292 -0.0151 0.5570 -0.0074 0.0013 0.0000 0.0171 0.0000 0.0000 0.0026 -0.0135 ( 36.96%) 0.6079* H 13 s(100.00%) 1.0000 0.0023 30. (1.97246) BD ( 1) C 6- C 7 ( 51.08%) 0.7147* C 6 s( 34.67%)p 1.88( 65.30%)d 0.00( 0.04%) 0.0000 0.5888 -0.0055 -0.0011 -0.5998 0.0053 -0.5412 -0.0142 -0.0020 -0.0001 0.0149 0.0001 0.0001 0.0005 -0.0127 ( 48.92%) 0.6994* C 7 s( 34.91%)p 1.86( 65.04%)d 0.00( 0.05%) 0.0000 0.5908 -0.0099 -0.0011 0.6150 0.0183 0.5213 -0.0093 0.0020 0.0001 0.0169 0.0001 0.0001 0.0000 -0.0155 31. (1.97568) BD ( 1) C 6- C 9 ( 52.44%) 0.7242* C 6 s( 29.88%)p 2.34( 70.06%)d 0.00( 0.06%) 0.0000 0.5466 0.0065 0.0021 0.7887 -0.0119 -0.2799 0.0051 0.0000 0.0000 -0.0128 0.0000 0.0000 0.0155 -0.0136 ( 47.56%) 0.6896* C 9 s( 39.11%)p 1.56( 60.83%)d 0.00( 0.06%) 0.0000 0.6248 0.0270 -0.0076 -0.7329 0.0170 0.2662 -0.0049 0.0002 0.0000 -0.0194 0.0000 0.0000 0.0134 -0.0065 32. (1.98040) BD ( 1) C 7- H 8 ( 63.14%) 0.7946* C 7 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0000 0.5367 0.0142 0.0018 0.1827 -0.0008 -0.8232 0.0162 -0.0012 0.0001 -0.0083 0.0000 0.0001 -0.0154 -0.0135 ( 36.86%) 0.6071* H 8 s(100.00%) 1.0000 0.0036 33. (1.99592) BD ( 1) C 9- O 10 ( 30.77%) 0.5547* C 9 s( 26.66%)p 2.74( 73.12%)d 0.01( 0.22%) 0.0000 0.5161 -0.0092 0.0095 0.6433 0.0273 0.5623 0.0203 0.0027 0.0001 0.0432 0.0002 0.0002 -0.0003 -0.0190 ( 69.23%) 0.8320* O 10 s( 34.34%)p 1.91( 65.52%)d 0.00( 0.14%) 0.0000 0.5860 0.0021 -0.0021 -0.5709 -0.0042 -0.5738 -0.0015 -0.0027 0.0000 0.0267 0.0001 0.0002 -0.0130 -0.0223 34. (1.99679) BD ( 1) C 9- O 12 ( 34.08%) 0.5838* C 9 s( 34.15%)p 1.92( 65.72%)d 0.00( 0.13%) 0.0000 0.5836 -0.0294 0.0055 0.2142 0.0227 -0.7795 -0.0557 -0.0019 -0.0002 -0.0185 -0.0001 0.0001 -0.0283 -0.0127 ( 65.92%) 0.8119* O 12 s( 41.10%)p 1.43( 58.60%)d 0.01( 0.30%) 0.0000 0.6410 -0.0112 0.0002 -0.1924 -0.0006 0.7409 -0.0113 0.0030 0.0000 -0.0224 -0.0001 0.0003 -0.0424 -0.0256 35. (1.98589) BD ( 2) C 9- O 12 ( 29.25%) 0.5408* C 9 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0004 0.0000 0.0000 0.0012 0.0000 0.0030 -0.0001 -0.9980 0.0244 0.0000 -0.0136 0.0568 0.0002 0.0003 ( 70.75%) 0.8411* O 12 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0004 0.0000 0.0000 0.0009 0.0000 0.0039 0.0000 -0.9983 0.0101 0.0000 0.0135 -0.0565 -0.0002 -0.0003 36. (1.98690) BD ( 1) O 10- H 11 ( 76.23%) 0.8731* O 10 s( 20.81%)p 3.80( 79.00%)d 0.01( 0.19%) 0.0000 0.4560 -0.0108 0.0063 0.8172 0.0236 -0.3483 0.0194 -0.0004 0.0001 -0.0370 -0.0001 0.0001 -0.0022 -0.0234 ( 23.77%) 0.4875* H 11 s(100.00%) 0.9999 -0.0113 ---------------- non-Lewis ---------------------------------------------------- 37. (0.01523) BD*( 1) C 1- C 2 ( 50.91%) 0.7135* C 1 s( 29.39%)p 2.40( 70.56%)d 0.00( 0.05%) 0.0000 -0.5420 0.0125 -0.0007 -0.6328 -0.0090 -0.5523 -0.0052 0.0064 0.0013 -0.0191 0.0002 0.0001 -0.0025 0.0106 ( 49.09%) -0.7007* C 2 s( 31.79%)p 2.14( 68.17%)d 0.00( 0.04%) 0.0000 -0.5638 -0.0021 -0.0015 0.6200 -0.0071 0.5452 -0.0046 -0.0023 0.0001 -0.0144 0.0002 0.0002 -0.0019 0.0132 38. (0.00420) BD*( 1) C 1- H 16 ( 37.59%) 0.6131* C 1 s( 23.88%)p 3.18( 76.06%)d 0.00( 0.05%) 0.0000 -0.4887 -0.0024 0.0004 -0.2900 0.0187 0.8126 -0.0007 0.1260 -0.0004 0.0132 0.0021 -0.0052 0.0145 0.0109 ( 62.41%) -0.7900* H 16 s(100.00%) -1.0000 -0.0004 39. (0.00880) BD*( 1) C 1- H 17 ( 37.38%) 0.6114* C 1 s( 23.27%)p 3.29( 76.67%)d 0.00( 0.05%) 0.0000 -0.4824 -0.0040 0.0001 0.4227 0.0060 -0.0204 0.0138 -0.7664 0.0036 0.0012 0.0167 -0.0019 -0.0046 -0.0156 ( 62.62%) -0.7914* H 17 s(100.00%) -1.0000 -0.0012 40. (0.00720) BD*( 1) C 1- H 18 ( 37.52%) 0.6126* C 1 s( 23.45%)p 3.26( 76.49%)d 0.00( 0.05%) 0.0000 -0.4842 -0.0037 0.0002 0.5794 0.0038 -0.1819 0.0166 0.6292 -0.0021 0.0065 -0.0188 0.0072 -0.0077 -0.0064 ( 62.48%) -0.7904* H 18 s(100.00%) -1.0000 -0.0009 41. (0.02353) BD*( 1) C 2- C 3 ( 49.39%) 0.7028* C 2 s( 33.77%)p 1.96( 66.18%)d 0.00( 0.05%) 0.0000 -0.5811 0.0016 0.0008 0.1708 0.0203 -0.7951 -0.0028 -0.0012 0.0002 0.0055 0.0001 -0.0002 0.0157 0.0135 ( 50.61%) -0.7114* C 3 s( 35.72%)p 1.80( 64.23%)d 0.00( 0.05%) 0.0000 -0.5976 0.0053 0.0024 -0.1307 0.0203 0.7903 0.0126 -0.0011 0.0004 0.0075 0.0000 0.0001 0.0148 0.0153 42. (0.02127) BD*( 1) C 2- C 7 ( 49.46%) 0.7032* C 2 s( 34.37%)p 1.91( 65.58%)d 0.00( 0.05%) 0.0000 -0.5863 0.0015 0.0010 -0.7653 0.0000 0.2640 0.0216 -0.0015 0.0002 0.0090 -0.0002 0.0002 -0.0140 0.0133 ( 50.54%) -0.7109* C 7 s( 36.23%)p 1.76( 63.72%)d 0.00( 0.05%) 0.0000 -0.6018 0.0090 0.0009 0.7664 0.0144 -0.2219 0.0217 -0.0008 0.0004 0.0114 0.0001 0.0000 -0.0119 0.0150 43. (0.30388) BD*( 2) C 2- C 7 ( 49.12%) 0.7009* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0029 0.0005 0.0000 -0.0005 -0.0003 -0.0007 0.0000 -0.9997 0.0088 0.0001 -0.0209 -0.0054 0.0001 0.0001 ( 50.88%) -0.7133* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0010 0.0000 0.0000 0.0004 -0.0003 0.0022 -0.0002 -0.9998 -0.0018 0.0000 0.0139 -0.0161 0.0000 0.0000 44. (0.01434) BD*( 1) C 3- C 4 ( 49.84%) 0.7060* C 3 s( 35.91%)p 1.78( 64.05%)d 0.00( 0.05%) 0.0000 0.5991 -0.0121 0.0002 0.5812 -0.0106 0.5490 0.0345 0.0023 0.0001 0.0162 0.0001 0.0001 0.0037 -0.0149 ( 50.16%) -0.7083* C 4 s( 35.54%)p 1.81( 64.41%)d 0.00( 0.05%) 0.0000 0.5961 -0.0094 -0.0006 -0.6117 -0.0344 -0.5182 0.0135 -0.0018 -0.0002 0.0164 0.0001 0.0001 -0.0003 -0.0151 45. (0.31671) BD*( 2) C 3- C 4 ( 50.73%) 0.7122* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0007 -0.0002 0.0001 0.0034 -0.0002 -0.0003 -0.0004 -0.9998 0.0052 0.0000 -0.0203 -0.0041 0.0001 -0.0001 ( 49.27%) -0.7020* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 -0.0001 0.0000 0.0030 -0.0001 -0.0003 0.0001 -0.9997 0.0100 -0.0001 0.0051 0.0199 0.0000 0.0001 46. (0.01328) BD*( 1) C 3- H 15 ( 37.92%) 0.6158* C 3 s( 28.32%)p 2.53( 71.63%)d 0.00( 0.05%) 0.0000 -0.5320 -0.0140 -0.0019 0.8022 -0.0182 -0.2691 -0.0021 0.0025 -0.0001 0.0110 -0.0002 0.0000 -0.0145 0.0141 ( 62.08%) -0.7879* H 15 s(100.00%) -1.0000 -0.0021 47. (0.01487) BD*( 1) C 4- C 5 ( 50.15%) 0.7082* C 4 s( 35.49%)p 1.82( 64.46%)d 0.00( 0.05%) 0.0000 -0.5956 0.0093 0.0006 -0.7700 -0.0258 0.2246 -0.0265 -0.0023 -0.0001 0.0113 -0.0001 0.0000 -0.0121 0.0153 ( 49.85%) -0.7060* C 5 s( 35.74%)p 1.80( 64.21%)d 0.00( 0.05%) 0.0000 -0.5978 0.0113 -0.0009 0.7533 0.0033 -0.2707 -0.0361 0.0008 0.0000 0.0071 -0.0001 0.0000 -0.0145 0.0152 48. (0.01285) BD*( 1) C 4- H 14 ( 37.64%) 0.6135* C 4 s( 28.93%)p 2.46( 71.02%)d 0.00( 0.05%) 0.0000 -0.5376 -0.0151 -0.0010 0.1750 -0.0044 -0.8242 0.0179 0.0009 0.0000 0.0072 0.0000 0.0001 0.0161 0.0136 ( 62.36%) -0.7897* H 14 s(100.00%) -1.0000 -0.0018 49. (0.02209) BD*( 1) C 5- C 6 ( 51.24%) 0.7158* C 5 s( 34.90%)p 1.86( 65.05%)d 0.00( 0.05%) 0.0000 0.5907 -0.0071 -0.0022 0.1867 0.0212 -0.7843 -0.0044 0.0000 0.0000 -0.0053 0.0000 0.0001 -0.0160 -0.0156 ( 48.76%) -0.6983* C 6 s( 35.41%)p 1.82( 64.55%)d 0.00( 0.04%) 0.0000 0.5950 -0.0065 -0.0009 -0.1309 0.0139 0.7925 0.0086 0.0021 0.0001 -0.0043 0.0000 0.0001 -0.0143 -0.0122 50. (0.37236) BD*( 2) C 5- C 6 ( 53.58%) 0.7320* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0002 -0.0001 0.0000 0.0014 0.0000 0.0004 0.0000 -0.9998 0.0000 0.0000 0.0070 0.0198 0.0000 0.0001 ( 46.42%) -0.6813* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0001 0.0000 0.0000 0.0009 0.0001 0.0027 0.0000 -0.9999 0.0001 0.0000 0.0044 -0.0122 0.0000 0.0000 51. (0.01334) BD*( 1) C 5- H 13 ( 36.96%) 0.6079* C 5 s( 29.31%)p 2.41( 70.65%)d 0.00( 0.05%) 0.0000 -0.5412 -0.0141 -0.0010 -0.6292 0.0151 -0.5570 0.0074 -0.0013 0.0000 -0.0171 0.0000 0.0000 -0.0026 0.0135 ( 63.04%) -0.7940* H 13 s(100.00%) -1.0000 -0.0023 52. (0.01997) BD*( 1) C 6- C 7 ( 48.92%) 0.6994* C 6 s( 34.67%)p 1.88( 65.30%)d 0.00( 0.04%) 0.0000 -0.5888 0.0055 0.0011 0.5998 -0.0053 0.5412 0.0142 0.0020 0.0001 -0.0149 -0.0001 -0.0001 -0.0005 0.0127 ( 51.08%) -0.7147* C 7 s( 34.91%)p 1.86( 65.04%)d 0.00( 0.05%) 0.0000 -0.5908 0.0099 0.0011 -0.6150 -0.0183 -0.5213 0.0093 -0.0020 -0.0001 -0.0169 -0.0001 -0.0001 0.0000 0.0155 53. (0.06693) BD*( 1) C 6- C 9 ( 47.56%) 0.6896* C 6 s( 29.88%)p 2.34( 70.06%)d 0.00( 0.06%) 0.0000 -0.5466 -0.0065 -0.0021 -0.7887 0.0119 0.2799 -0.0051 0.0000 0.0000 0.0128 0.0000 0.0000 -0.0155 0.0136 ( 52.44%) -0.7242* C 9 s( 39.11%)p 1.56( 60.83%)d 0.00( 0.06%) 0.0000 -0.6248 -0.0270 0.0076 0.7329 -0.0170 -0.2662 0.0049 -0.0002 0.0000 0.0194 0.0000 0.0000 -0.0134 0.0065 54. (0.01535) BD*( 1) C 7- H 8 ( 36.86%) 0.6071* C 7 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0000 -0.5367 -0.0142 -0.0018 -0.1827 0.0008 0.8232 -0.0162 0.0012 -0.0001 0.0083 0.0000 -0.0001 0.0154 0.0135 ( 63.14%) -0.7946* H 8 s(100.00%) -1.0000 -0.0036 55. (0.09941) BD*( 1) C 9- O 10 ( 69.23%) 0.8320* C 9 s( 26.66%)p 2.74( 73.12%)d 0.01( 0.22%) 0.0000 0.5161 -0.0092 0.0095 0.6433 0.0273 0.5623 0.0203 0.0027 0.0001 0.0432 0.0002 0.0002 -0.0003 -0.0190 ( 30.77%) -0.5547* O 10 s( 34.34%)p 1.91( 65.52%)d 0.00( 0.14%) 0.0000 0.5860 0.0021 -0.0021 -0.5709 -0.0042 -0.5738 -0.0015 -0.0027 0.0000 0.0267 0.0001 0.0002 -0.0130 -0.0223 56. (0.01855) BD*( 1) C 9- O 12 ( 65.92%) 0.8119* C 9 s( 34.15%)p 1.92( 65.72%)d 0.00( 0.13%) 0.0000 0.5836 -0.0294 0.0055 0.2142 0.0227 -0.7795 -0.0557 -0.0019 -0.0002 -0.0185 -0.0001 0.0001 -0.0283 -0.0127 ( 34.08%) -0.5838* O 12 s( 41.10%)p 1.43( 58.60%)d 0.01( 0.30%) 0.0000 0.6410 -0.0112 0.0002 -0.1924 -0.0006 0.7409 -0.0113 0.0030 0.0000 -0.0224 -0.0001 0.0003 -0.0424 -0.0256 57. (0.24757) BD*( 2) C 9- O 12 ( 70.75%) 0.8411* C 9 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0004 0.0000 0.0000 0.0012 0.0000 0.0030 -0.0001 -0.9980 0.0244 0.0000 -0.0136 0.0568 0.0002 0.0003 ( 29.25%) -0.5408* O 12 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0004 0.0000 0.0000 0.0009 0.0000 0.0039 0.0000 -0.9983 0.0101 0.0000 0.0135 -0.0565 -0.0002 -0.0003 58. (0.01346) BD*( 1) O 10- H 11 ( 23.77%) 0.4875* O 10 s( 20.81%)p 3.80( 79.00%)d 0.01( 0.19%) 0.0000 -0.4560 0.0108 -0.0063 -0.8172 -0.0236 0.3483 -0.0194 0.0004 -0.0001 0.0370 0.0001 -0.0001 0.0022 0.0234 ( 76.23%) -0.8731* H 11 s(100.00%) -0.9999 0.0113 59. (0.00272) RY ( 1) C 1 s( 0.03%)p99.99( 94.69%)d99.99( 5.28%) 0.0000 -0.0030 0.0152 0.0051 0.0139 0.6213 -0.0158 -0.7487 -0.0003 -0.0010 -0.0179 0.0038 -0.0043 0.2286 0.0146 60. (0.00062) RY ( 2) C 1 s( 0.02%)p99.99( 51.53%)d99.99( 48.45%) 0.0000 -0.0014 0.0124 0.0070 0.0003 -0.0281 -0.0001 -0.0218 -0.0156 -0.7168 0.0261 -0.5758 -0.3866 0.0017 0.0534 61. (0.00025) RY ( 3) C 1 s( 24.28%)p 3.06( 74.21%)d 0.06( 1.51%) 0.0000 -0.0114 0.4860 0.0805 0.0187 -0.6633 0.0144 -0.5492 -0.0002 0.0077 0.0942 0.0450 0.0286 -0.0265 0.0517 62. (0.00002) RY ( 4) C 1 s( 14.89%)p 2.34( 34.91%)d 3.37( 50.19%) 63. (0.00002) RY ( 5) C 1 s( 41.63%)p 0.45( 18.60%)d 0.96( 39.77%) 64. (0.00001) RY ( 6) C 1 s( 67.43%)p 0.18( 12.25%)d 0.30( 20.32%) 65. (0.00001) RY ( 7) C 1 s( 7.14%)p 0.84( 5.98%)d12.17( 86.88%) 66. (0.00000) RY ( 8) C 1 s( 23.46%)p 0.07( 1.68%)d 3.19( 74.86%) 67. (0.00000) RY ( 9) C 1 s( 11.91%)p 0.49( 5.79%)d 6.91( 82.30%) 68. (0.00000) RY (10) C 1 s( 9.22%)p 0.06( 0.56%)d 9.79( 90.22%) 69. (0.00451) RY ( 1) C 2 s( 2.68%)p33.84( 90.84%)d 2.41( 6.47%) 0.0000 -0.0105 0.1635 -0.0008 -0.0165 -0.6997 -0.0132 -0.6467 0.0002 -0.0089 -0.2516 0.0003 0.0002 -0.0328 0.0189 70. (0.00330) RY ( 2) C 2 s( 0.29%)p99.99( 95.85%)d13.32( 3.86%) 0.0000 0.0012 0.0534 0.0074 0.0112 -0.6577 -0.0138 0.7249 0.0002 0.0028 -0.0242 0.0007 -0.0025 0.1948 0.0104 71. (0.00167) RY ( 3) C 2 s( 0.28%)p99.99( 85.81%)d48.94( 13.91%) 0.0000 0.0007 0.0532 -0.0037 0.0002 0.0038 0.0004 -0.0045 0.0160 0.9262 0.0038 -0.3325 -0.1676 0.0003 0.0211 72. (0.00055) RY ( 4) C 2 s( 0.02%)p52.46( 1.08%)d99.99( 98.90%) 0.0000 0.0001 0.0143 -0.0011 -0.0006 0.0065 0.0009 -0.0060 -0.0090 0.1032 -0.0001 0.6630 -0.7407 0.0265 0.0045 73. (0.00026) RY ( 5) C 2 s( 13.11%)p 0.32( 4.15%)d 6.31( 82.74%) 0.0000 0.0009 0.3542 -0.0753 -0.0125 0.1532 0.0202 -0.1294 0.0003 -0.0276 0.0217 -0.0219 0.0186 0.9083 0.0339 74. (0.00019) RY ( 6) C 2 s( 69.98%)p 0.01( 0.62%)d 0.42( 29.40%) 0.0000 -0.0004 0.8307 -0.0985 0.0131 0.0087 -0.0002 0.0527 0.0003 -0.0564 0.4203 -0.0146 -0.0175 -0.3351 -0.0666 75. (0.00012) RY ( 7) C 2 s( 0.13%)p99.99( 12.73%)d99.99( 87.14%) 0.0000 -0.0002 0.0349 -0.0068 0.0002 -0.0022 0.0001 -0.0031 -0.0143 0.3565 0.0240 0.6695 0.6496 -0.0003 -0.0229 76. (0.00008) RY ( 8) C 2 s( 88.22%)p 0.02( 1.68%)d 0.11( 10.10%) 77. (0.00001) RY ( 9) C 2 s( 19.29%)p 0.27( 5.19%)d 3.91( 75.52%) 78. (0.00000) RY (10) C 2 s( 6.05%)p 0.36( 2.16%)d15.16( 91.79%) 79. (0.00458) RY ( 1) C 3 s( 0.06%)p99.99( 93.58%)d99.99( 6.36%) 0.0000 0.0106 0.0219 -0.0010 0.0311 0.9423 -0.0094 -0.2164 0.0000 -0.0037 -0.1582 0.0008 -0.0015 0.1952 -0.0208 80. (0.00205) RY ( 2) C 3 s( 0.27%)p99.99( 96.76%)d10.89( 2.97%) 0.0000 -0.0113 0.0399 -0.0317 -0.0092 0.2213 -0.0280 0.9579 -0.0005 -0.0127 -0.1289 -0.0005 0.0004 -0.1141 0.0096 81. (0.00058) RY ( 3) C 3 s( 0.03%)p50.36( 1.27%)d99.99( 98.71%) 0.0000 0.0001 0.0149 -0.0053 0.0003 -0.0001 0.0001 -0.0034 -0.0105 -0.1120 -0.0030 0.2962 0.9483 -0.0034 0.0032 82. (0.00040) RY ( 4) C 3 s( 0.27%)p99.99( 89.44%)d37.46( 10.28%) 0.0000 0.0003 0.0489 -0.0188 0.0009 -0.0065 0.0014 -0.0167 0.0016 -0.9456 -0.0079 -0.3199 -0.0127 -0.0160 0.0000 83. (0.00019) RY ( 5) C 3 s( 88.70%)p 0.01( 1.26%)d 0.11( 10.03%) 0.0000 0.0054 0.9150 -0.2230 0.0190 -0.0333 0.0090 -0.0926 -0.0003 0.0500 -0.2182 0.0279 -0.0205 -0.2181 0.0630 84. (0.00007) RY ( 6) C 3 s( 14.00%)p 0.14( 2.00%)d 6.00( 84.00%) 85. (0.00003) RY ( 7) C 3 s( 93.52%)p 0.00( 0.43%)d 0.06( 6.05%) 86. (0.00001) RY ( 8) C 3 s( 1.96%)p 3.10( 6.09%)d46.80( 91.94%) 87. (0.00000) RY ( 9) C 3 s( 0.12%)p64.96( 7.66%)d99.99( 92.22%) 88. (0.00000) RY (10) C 3 s( 1.11%)p 1.48( 1.65%)d87.30( 97.24%) 89. (0.00476) RY ( 1) C 4 s( 0.06%)p99.99( 93.86%)d96.42( 6.08%) 0.0000 -0.0131 0.0170 -0.0129 -0.0069 -0.2120 0.0340 0.9447 0.0000 -0.0021 0.1014 0.0007 0.0001 0.2242 0.0160 90. (0.00261) RY ( 2) C 4 s( 0.02%)p99.99( 98.90%)d45.47( 1.07%) 0.0000 -0.0003 0.0147 -0.0046 -0.0401 0.9698 -0.0089 0.2161 -0.0001 0.0071 0.0963 -0.0013 -0.0005 -0.0381 0.0012 91. (0.00059) RY ( 3) C 4 s( 0.01%)p99.99( 1.91%)d99.99( 98.08%) 0.0000 0.0000 0.0097 -0.0027 0.0002 -0.0028 -0.0002 0.0000 -0.0086 0.1377 0.0023 -0.9569 -0.2553 0.0005 -0.0052 92. (0.00041) RY ( 4) C 4 s( 0.05%)p99.99( 88.53%)d99.99( 11.42%) 0.0000 0.0000 0.0215 -0.0029 0.0003 -0.0076 -0.0004 0.0005 0.0052 0.9409 0.0023 0.2069 -0.2672 -0.0035 -0.0002 93. (0.00025) RY ( 5) C 4 s( 99.73%)p 0.00( 0.12%)d 0.00( 0.15%) 0.0000 0.0036 0.9910 -0.1230 0.0048 -0.0122 -0.0199 -0.0138 -0.0001 -0.0213 -0.0125 0.0045 0.0101 -0.0283 0.0207 94. (0.00010) RY ( 6) C 4 s( 0.15%)p 7.30( 1.11%)d99.99( 98.74%) 0.0000 0.0006 0.0024 0.0389 0.0253 -0.0998 0.0052 -0.0218 0.0001 -0.0034 0.9045 0.0005 0.0039 -0.4109 0.0195 95. (0.00004) RY ( 7) C 4 s( 94.81%)p 0.00( 0.15%)d 0.05( 5.04%) 96. (0.00000) RY ( 8) C 4 s( 5.07%)p 0.91( 4.60%)d17.83( 90.33%) 97. (0.00000) RY ( 9) C 4 s( 0.08%)p99.99( 9.50%)d99.99( 90.42%) 98. (0.00000) RY (10) C 4 s( 0.07%)p21.05( 1.46%)d99.99( 98.47%) 99. (0.00463) RY ( 1) C 5 s( 0.02%)p99.99( 95.42%)d99.99( 4.56%) 0.0000 0.0092 0.0055 0.0081 -0.0228 -0.8224 -0.0195 -0.5262 -0.0001 -0.0012 0.2121 0.0005 0.0003 0.0219 -0.0123 100. (0.00247) RY ( 2) C 5 s( 0.05%)p99.99( 97.73%)d46.80( 2.22%) 0.0000 -0.0103 0.0150 -0.0121 0.0243 -0.5464 -0.0188 0.8233 0.0000 0.0009 -0.0596 0.0011 -0.0017 -0.1349 0.0217 101. (0.00077) RY ( 3) C 5 s( 0.00%)p 1.00( 58.94%)d 0.70( 41.06%) 0.0000 0.0000 0.0005 -0.0003 -0.0001 0.0004 0.0000 -0.0022 -0.0090 0.7677 0.0007 0.3072 -0.5623 -0.0012 -0.0005 102. (0.00051) RY ( 4) C 5 s( 0.00%)p 1.00( 35.35%)d 1.83( 64.65%) 0.0000 0.0000 0.0013 -0.0011 0.0000 -0.0015 0.0000 0.0004 0.0042 0.5945 -0.0009 -0.6689 0.4462 0.0024 -0.0015 103. (0.00016) RY ( 5) C 5 s( 87.79%)p 0.00( 0.38%)d 0.13( 11.83%) 0.0000 0.0045 0.9262 -0.1415 -0.0214 0.0427 -0.0028 -0.0392 -0.0001 -0.0008 0.0832 0.0005 0.0010 -0.3318 0.0353 104. (0.00009) RY ( 6) C 5 s( 11.57%)p 0.14( 1.60%)d 7.50( 86.83%) 105. (0.00004) RY ( 7) C 5 s( 30.30%)p 0.12( 3.59%)d 2.18( 66.12%) 106. (0.00003) RY ( 8) C 5 s( 66.74%)p 0.02( 1.30%)d 0.48( 31.96%) 107. (0.00001) RY ( 9) C 5 s( 0.00%)p 1.00( 5.75%)d16.39( 94.25%) 108. (0.00000) RY (10) C 5 s( 3.58%)p 0.02( 0.08%)d26.87( 96.33%) 109. (0.00557) RY ( 1) C 6 s( 0.02%)p99.99( 96.26%)d99.99( 3.72%) 0.0000 -0.0035 0.0144 0.0012 0.0114 0.8617 -0.0166 0.4687 0.0000 0.0030 0.1562 0.0000 0.0001 -0.1125 0.0110 110. (0.00489) RY ( 2) C 6 s( 1.66%)p56.77( 94.33%)d 2.41( 4.01%) 0.0000 -0.0016 0.1289 0.0030 0.0188 0.4340 0.0043 -0.8687 0.0000 -0.0044 0.0619 -0.0001 0.0007 -0.1896 0.0167 111. (0.00075) RY ( 3) C 6 s( 1.39%)p12.39( 17.27%)d58.36( 81.34%) 0.0000 0.0005 0.1178 -0.0072 -0.0014 -0.0048 0.0012 0.0052 0.0099 0.4154 0.0214 -0.1879 -0.8809 0.0393 -0.0028 112. (0.00072) RY ( 4) C 6 s( 85.26%)p 0.01( 0.64%)d 0.17( 14.10%) 0.0000 0.0038 0.9217 -0.0544 -0.0110 -0.0363 0.0096 0.0612 -0.0013 -0.0340 0.1606 0.0268 0.1206 0.3159 0.0119 113. (0.00059) RY ( 5) C 6 s( 0.04%)p99.99( 80.26%)d99.99( 19.70%) 0.0000 0.0001 0.0187 -0.0025 -0.0002 -0.0005 0.0002 0.0059 0.0032 -0.8959 0.0051 -0.2513 -0.3658 0.0057 -0.0007 114. (0.00019) RY ( 6) C 6 s( 0.00%)p 1.00( 2.38%)d41.06( 97.62%) 0.0000 0.0001 0.0032 -0.0013 0.0000 -0.0001 0.0000 0.0012 0.0075 -0.1540 -0.0014 0.9491 -0.2746 -0.0016 0.0031 115. (0.00016) RY ( 7) C 6 s( 7.99%)p 0.16( 1.24%)d11.36( 90.77%) 0.0000 -0.0013 0.2532 -0.1257 -0.0143 0.0779 -0.0129 0.0772 -0.0001 -0.0002 -0.9005 -0.0028 0.0000 -0.3063 -0.0549 116. (0.00008) RY ( 8) C 6 s( 90.72%)p 0.01( 0.47%)d 0.10( 8.81%) 117. (0.00003) RY ( 9) C 6 s( 7.38%)p 0.95( 7.05%)d11.60( 85.58%) 118. (0.00000) RY (10) C 6 s( 5.58%)p 0.04( 0.21%)d16.88( 94.21%) 119. (0.00506) RY ( 1) C 7 s( 0.05%)p99.99( 95.92%)d73.59( 4.03%) 0.0000 0.0091 0.0194 0.0093 -0.0049 -0.3804 0.0277 0.9020 0.0000 -0.0023 -0.0806 -0.0012 0.0006 -0.1837 -0.0075 120. (0.00266) RY ( 2) C 7 s( 0.09%)p99.99( 97.11%)d30.89( 2.80%) 0.0000 0.0013 0.0292 -0.0074 -0.0231 0.9161 0.0053 0.3620 -0.0003 -0.0141 -0.1601 0.0000 0.0000 -0.0441 -0.0205 121. (0.00065) RY ( 3) C 7 s( 0.01%)p 1.00( 51.51%)d 0.94( 48.48%) 0.0000 -0.0001 0.0061 -0.0044 0.0007 -0.0088 -0.0001 -0.0054 -0.0038 -0.7176 0.0004 -0.6511 -0.2468 0.0043 -0.0019 122. (0.00047) RY ( 4) C 7 s( 0.19%)p99.99( 43.31%)d99.99( 56.50%) 0.0000 0.0002 0.0399 -0.0181 0.0005 -0.0098 0.0004 -0.0041 0.0126 -0.6579 -0.0024 0.7491 -0.0616 0.0075 0.0049 123. (0.00021) RY ( 5) C 7 s( 97.65%)p 0.00( 0.28%)d 0.02( 2.07%) 0.0000 0.0063 0.9501 -0.2715 -0.0031 -0.0167 0.0174 -0.0350 -0.0006 0.0314 0.0080 -0.0292 0.0136 -0.0566 0.1282 124. (0.00008) RY ( 6) C 7 s( 0.57%)p 2.79( 1.58%)d99.99( 97.86%) 125. (0.00004) RY ( 7) C 7 s( 65.96%)p 0.03( 1.89%)d 0.49( 32.15%) 126. (0.00002) RY ( 8) C 7 s( 27.81%)p 0.12( 3.42%)d 2.47( 68.78%) 127. (0.00001) RY ( 9) C 7 s( 0.01%)p99.99( 5.13%)d99.99( 94.86%) 128. (0.00000) RY (10) C 7 s( 7.70%)p 0.00( 0.03%)d11.98( 92.27%) 129. (0.00146) RY ( 1) H 8 s(100.00%) -0.0036 1.0000 130. (0.02033) RY ( 1) C 9 s( 4.43%)p21.50( 95.33%)d 0.05( 0.23%) 0.0000 0.0263 0.2037 0.0462 0.0001 -0.0278 -0.0593 0.9742 -0.0002 0.0033 0.0407 0.0002 0.0002 0.0146 -0.0211 131. (0.00879) RY ( 2) C 9 s( 5.18%)p 9.76( 50.49%)d 8.56( 44.33%) 0.0000 0.0298 0.2244 0.0227 0.0423 -0.7078 0.0134 -0.0444 0.0001 -0.0006 -0.6199 -0.0022 -0.0019 0.2337 0.0663 132. (0.00384) RY ( 3) C 9 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 0.0000 0.0000 -0.0005 0.0005 -0.0001 0.0000 -0.0002 0.0001 0.0521 -0.0287 -0.0020 0.2053 0.9769 0.0034 0.0064 133. (0.00271) RY ( 4) C 9 s( 29.11%)p 0.69( 20.02%)d 1.75( 50.87%) 0.0000 0.0090 0.5316 0.0917 -0.0070 -0.4239 -0.0081 -0.1430 0.0000 -0.0002 0.4865 0.0013 0.0033 -0.5135 -0.0912 134. (0.00110) RY ( 5) C 9 s( 0.00%)p 1.00( 14.44%)d 5.92( 85.56%) 0.0000 0.0003 -0.0030 0.0034 -0.0003 -0.0066 -0.0008 -0.0017 0.0329 0.3785 0.0151 -0.9030 0.1991 0.0167 -0.0009 135. (0.00106) RY ( 6) C 9 s( 1.05%)p 8.14( 8.57%)d85.84( 90.38%) 0.0000 0.0158 -0.0715 0.0719 -0.0107 -0.2883 -0.0346 -0.0352 -0.0008 -0.0065 0.5879 0.0222 -0.0062 0.7467 -0.0120 136. (0.00046) RY ( 7) C 9 s( 61.05%)p 0.42( 25.84%)d 0.21( 13.12%) 0.0000 -0.0155 0.7653 0.1566 0.0291 0.4835 -0.0161 -0.1533 0.0000 -0.0014 -0.1267 -0.0019 -0.0010 0.3379 0.0312 137. (0.00023) RY ( 8) C 9 s( 94.32%)p 0.00( 0.05%)d 0.06( 5.63%) 0.0000 -0.0096 -0.1797 0.9543 -0.0182 0.0033 0.0092 -0.0075 -0.0002 -0.0070 -0.0772 -0.0006 0.0008 -0.0506 -0.2186 138. (0.00004) RY ( 9) C 9 s( 0.00%)p 1.00( 85.54%)d 0.17( 14.46%) 139. (0.00001) RY (10) C 9 s( 4.94%)p 0.01( 0.03%)d19.24( 95.03%) 140. (0.00100) RY ( 1) O 10 s( 46.75%)p 1.05( 48.96%)d 0.09( 4.28%) 0.0000 0.0022 0.6762 0.1013 0.0118 0.4211 -0.0022 -0.5587 0.0000 -0.0018 0.0909 -0.0002 0.0007 -0.1820 0.0377 141. (0.00066) RY ( 2) O 10 s( 0.00%)p 1.00( 92.87%)d 0.08( 7.13%) 0.0000 0.0000 0.0004 0.0001 0.0000 0.0010 0.0000 0.0042 0.0018 -0.9637 -0.0007 0.1451 0.2241 0.0009 0.0016 142. (0.00052) RY ( 3) O 10 s( 39.33%)p 1.17( 46.14%)d 0.37( 14.53%) 0.0000 -0.0062 0.6004 0.1812 -0.0053 0.0367 -0.0061 0.6782 0.0000 0.0033 0.0801 0.0003 -0.0013 0.3726 -0.0060 143. (0.00005) RY ( 4) O 10 s( 24.01%)p 1.85( 44.46%)d 1.31( 31.52%) 144. (0.00004) RY ( 5) O 10 s( 11.59%)p 3.32( 38.43%)d 4.31( 49.98%) 145. (0.00003) RY ( 6) O 10 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 146. (0.00001) RY ( 7) O 10 s( 16.64%)p 0.71( 11.81%)d 4.30( 71.56%) 147. (0.00000) RY ( 8) O 10 s( 26.69%)p 0.34( 9.17%)d 2.40( 64.15%) 148. (0.00000) RY ( 9) O 10 s( 0.00%)p 1.00( 7.18%)d12.93( 92.82%) 149. (0.00000) RY (10) O 10 s( 35.03%)p 0.04( 1.41%)d 1.81( 63.56%) 150. (0.00311) RY ( 1) H 11 s(100.00%) 0.0113 0.9999 151. (0.00183) RY ( 1) O 12 s( 3.58%)p26.86( 96.13%)d 0.08( 0.29%) 0.0000 0.0029 0.1716 -0.0795 -0.0134 0.9158 0.0063 0.3498 0.0000 0.0025 0.0405 0.0001 -0.0001 0.0319 0.0154 152. (0.00054) RY ( 2) O 12 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0018 0.0008 0.0000 -0.0019 0.0000 -0.0029 0.0157 0.9924 -0.0001 -0.0496 -0.1111 0.0001 -0.0007 153. (0.00013) RY ( 3) O 12 s( 90.80%)p 0.04( 3.67%)d 0.06( 5.53%) 0.0000 0.0011 0.7879 0.5359 0.0107 -0.1400 0.0079 0.1300 0.0000 -0.0017 -0.2326 0.0012 -0.0003 -0.0234 0.0246 154. (0.00009) RY ( 4) O 12 s( 16.83%)p 4.26( 71.63%)d 0.69( 11.54%) 155. (0.00006) RY ( 5) O 12 s( 27.99%)p 0.46( 12.75%)d 2.12( 59.26%) 156. (0.00003) RY ( 6) O 12 s( 52.23%)p 0.21( 10.75%)d 0.71( 37.03%) 157. (0.00003) RY ( 7) O 12 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 158. (0.00000) RY ( 8) O 12 s( 0.00%)p 1.00( 1.54%)d63.75( 98.46%) 159. (0.00000) RY ( 9) O 12 s( 2.03%)p 0.83( 1.68%)d47.42( 96.29%) 160. (0.00000) RY (10) O 12 s( 6.56%)p 0.60( 3.97%)d13.63( 89.47%) 161. (0.00088) RY ( 1) H 13 s(100.00%) -0.0023 1.0000 162. (0.00077) RY ( 1) H 14 s(100.00%) -0.0018 1.0000 163. (0.00094) RY ( 1) H 15 s(100.00%) -0.0021 1.0000 164. (0.00065) RY ( 1) H 16 s(100.00%) -0.0004 1.0000 165. (0.00080) RY ( 1) H 17 s(100.00%) -0.0012 1.0000 166. (0.00077) RY ( 1) H 18 s(100.00%) -0.0009 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 11. LP ( 1) O 10 -- -- 89.8 96.1 -- -- -- -- 12. LP ( 2) O 10 -- -- 179.7 278.2 -- -- -- -- 13. LP ( 1) O 12 -- -- 90.2 284.6 -- -- -- -- 14. LP ( 2) O 12 -- -- 89.9 15.2 -- -- -- -- 19. BD ( 1) C 2- C 3 90.0 100.6 89.9 102.1 1.4 -- -- -- 20. BD ( 1) C 2- C 7 90.0 342.5 89.9 340.9 1.5 -- -- -- 21. BD ( 2) C 2- C 7 90.0 342.5 179.2 11.9 89.3 179.2 133.7 89.3 22. BD ( 1) C 3- C 4 89.8 41.9 89.8 43.6 1.7 90.1 220.1 1.8 23. BD ( 2) C 3- C 4 89.8 41.9 179.1 14.6 89.4 0.8 234.3 89.4 25. BD ( 1) C 4- C 5 89.9 342.0 89.8 343.9 1.8 90.1 160.3 1.7 27. BD ( 1) C 5- C 6 90.1 281.3 90.0 282.6 1.3 89.9 99.0 2.3 28. BD ( 2) C 5- C 6 90.1 281.3 179.3 265.9 89.3 0.4 119.4 89.6 30. BD ( 1) C 6- C 7 90.2 221.5 90.1 222.8 1.4 -- -- -- 31. BD ( 1) C 6- C 9 90.0 339.1 90.0 340.3 1.2 -- -- -- 33. BD ( 1) C 9- O 10 89.8 46.1 89.8 42.2 4.0 -- -- -- 35. BD ( 2) C 9- O 12 90.2 284.2 177.9 285.4 87.7 0.5 115.5 89.3 36. BD ( 1) O 10- H 11 90.0 331.5 90.0 336.5 5.0 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 11. LP ( 1) O 10 53. BD*( 1) C 6- C 9 0.62 1.02 0.022 11. LP ( 1) O 10 56. BD*( 1) C 9- O 12 6.52 1.17 0.078 11. LP ( 1) O 10 130. RY ( 1) C 9 1.93 1.38 0.046 11. LP ( 1) O 10 133. RY ( 4) C 9 1.25 2.52 0.050 12. LP ( 2) O 10 57. BD*( 2) C 9- O 12 49.68 0.38 0.122 12. LP ( 2) O 10 132. RY ( 3) C 9 1.95 2.45 0.062 12. LP ( 2) O 10 138. RY ( 9) C 9 0.70 1.13 0.025 13. LP ( 1) O 12 53. BD*( 1) C 6- C 9 2.16 1.03 0.042 13. LP ( 1) O 12 55. BD*( 1) C 9- O 10 0.85 0.94 0.025 13. LP ( 1) O 12 130. RY ( 1) C 9 10.95 1.39 0.110 13. LP ( 1) O 12 133. RY ( 4) C 9 0.55 2.53 0.033 14. LP ( 2) O 12 53. BD*( 1) C 6- C 9 19.81 0.73 0.108 14. LP ( 2) O 12 55. BD*( 1) C 9- O 10 37.01 0.64 0.137 14. LP ( 2) O 12 131. RY ( 2) C 9 3.32 1.79 0.069 14. LP ( 2) O 12 133. RY ( 4) C 9 1.49 2.23 0.051 14. LP ( 2) O 12 155. RY ( 5) O 12 0.51 2.35 0.031 15. BD ( 1) C 1- C 2 41. BD*( 1) C 2- C 3 1.46 1.14 0.036 15. BD ( 1) C 1- C 2 42. BD*( 1) C 2- C 7 1.62 1.16 0.039 15. BD ( 1) C 1- C 2 44. BD*( 1) C 3- C 4 1.96 1.15 0.042 15. BD ( 1) C 1- C 2 52. BD*( 1) C 6- C 7 1.97 1.15 0.042 15. BD ( 1) C 1- C 2 79. RY ( 1) C 3 1.17 1.78 0.041 15. BD ( 1) C 1- C 2 119. RY ( 1) C 7 0.80 1.78 0.034 15. BD ( 1) C 1- C 2 120. RY ( 2) C 7 0.71 1.39 0.028 16. BD ( 1) C 1- H 16 41. BD*( 1) C 2- C 3 3.65 1.06 0.056 16. BD ( 1) C 1- H 16 70. RY ( 2) C 2 0.60 1.45 0.026 17. BD ( 1) C 1- H 17 42. BD*( 1) C 2- C 7 1.08 1.08 0.031 17. BD ( 1) C 1- H 17 43. BD*( 2) C 2- C 7 4.70 0.53 0.044 17. BD ( 1) C 1- H 17 71. RY ( 3) C 2 0.94 1.33 0.032 18. BD ( 1) C 1- H 18 42. BD*( 1) C 2- C 7 2.03 1.08 0.042 18. BD ( 1) C 1- H 18 43. BD*( 2) C 2- C 7 3.17 0.53 0.036 18. BD ( 1) C 1- H 18 71. RY ( 3) C 2 0.66 1.33 0.026 19. BD ( 1) C 2- C 3 37. BD*( 1) C 1- C 2 1.35 1.04 0.034 19. BD ( 1) C 2- C 3 38. BD*( 1) C 1- H 16 0.70 1.02 0.024 19. BD ( 1) C 2- C 3 42. BD*( 1) C 2- C 7 2.35 1.20 0.047 19. BD ( 1) C 2- C 3 44. BD*( 1) C 3- C 4 1.94 1.19 0.043 19. BD ( 1) C 2- C 3 46. BD*( 1) C 3- H 15 0.97 1.03 0.028 19. BD ( 1) C 2- C 3 48. BD*( 1) C 4- H 14 1.86 1.04 0.039 19. BD ( 1) C 2- C 3 54. BD*( 1) C 7- H 8 2.09 1.04 0.042 19. BD ( 1) C 2- C 3 59. RY ( 1) C 1 0.97 1.35 0.032 19. BD ( 1) C 2- C 3 89. RY ( 1) C 4 1.01 1.82 0.038 19. BD ( 1) C 2- C 3 90. RY ( 2) C 4 0.98 1.30 0.032 19. BD ( 1) C 2- C 3 119. RY ( 1) C 7 0.57 1.83 0.029 19. BD ( 1) C 2- C 3 120. RY ( 2) C 7 0.64 1.43 0.027 20. BD ( 1) C 2- C 7 37. BD*( 1) C 1- C 2 1.43 1.04 0.034 20. BD ( 1) C 2- C 7 41. BD*( 1) C 2- C 3 2.39 1.19 0.047 20. BD ( 1) C 2- C 7 46. BD*( 1) C 3- H 15 1.99 1.03 0.040 20. BD ( 1) C 2- C 7 52. BD*( 1) C 6- C 7 2.30 1.19 0.047 20. BD ( 1) C 2- C 7 53. BD*( 1) C 6- C 9 2.23 1.06 0.043 20. BD ( 1) C 2- C 7 54. BD*( 1) C 7- H 8 1.21 1.04 0.032 20. BD ( 1) C 2- C 7 59. RY ( 1) C 1 0.71 1.35 0.028 20. BD ( 1) C 2- C 7 79. RY ( 1) C 3 0.75 1.82 0.033 20. BD ( 1) C 2- C 7 110. RY ( 2) C 6 2.45 1.92 0.061 21. BD ( 2) C 2- C 7 39. BD*( 1) C 1- H 17 3.45 0.67 0.043 21. BD ( 2) C 2- C 7 40. BD*( 1) C 1- H 18 2.58 0.67 0.037 21. BD ( 2) C 2- C 7 45. BD*( 2) C 3- C 4 23.04 0.29 0.073 21. BD ( 2) C 2- C 7 50. BD*( 2) C 5- C 6 22.11 0.29 0.072 21. BD ( 2) C 2- C 7 60. RY ( 2) C 1 0.68 1.56 0.029 21. BD ( 2) C 2- C 7 81. RY ( 3) C 3 0.60 2.17 0.032 21. BD ( 2) C 2- C 7 82. RY ( 4) C 3 1.24 0.96 0.031 21. BD ( 2) C 2- C 7 111. RY ( 3) C 6 0.78 1.96 0.035 21. BD ( 2) C 2- C 7 121. RY ( 3) C 7 0.53 1.50 0.025 22. BD ( 1) C 3- C 4 37. BD*( 1) C 1- C 2 2.66 1.05 0.047 22. BD ( 1) C 3- C 4 41. BD*( 1) C 2- C 3 2.07 1.19 0.044 22. BD ( 1) C 3- C 4 46. BD*( 1) C 3- H 15 1.04 1.03 0.029 22. BD ( 1) C 3- C 4 47. BD*( 1) C 4- C 5 1.86 1.20 0.042 22. BD ( 1) C 3- C 4 48. BD*( 1) C 4- H 14 1.03 1.04 0.029 22. BD ( 1) C 3- C 4 51. BD*( 1) C 5- H 13 2.01 1.05 0.041 22. BD ( 1) C 3- C 4 69. RY ( 1) C 2 1.13 1.90 0.041 22. BD ( 1) C 3- C 4 70. RY ( 2) C 2 1.21 1.58 0.039 22. BD ( 1) C 3- C 4 99. RY ( 1) C 5 0.67 1.83 0.031 22. BD ( 1) C 3- C 4 100. RY ( 2) C 5 1.15 1.37 0.035 23. BD ( 2) C 3- C 4 43. BD*( 2) C 2- C 7 20.49 0.31 0.071 23. BD ( 2) C 3- C 4 50. BD*( 2) C 5- C 6 23.68 0.30 0.075 23. BD ( 2) C 3- C 4 102. RY ( 4) C 5 1.43 1.71 0.044 24. BD ( 1) C 3- H 15 41. BD*( 1) C 2- C 3 0.53 1.08 0.021 24. BD ( 1) C 3- H 15 42. BD*( 1) C 2- C 7 3.61 1.10 0.056 24. BD ( 1) C 3- H 15 44. BD*( 1) C 3- C 4 0.50 1.09 0.021 24. BD ( 1) C 3- H 15 47. BD*( 1) C 4- C 5 3.23 1.09 0.053 24. BD ( 1) C 3- H 15 69. RY ( 1) C 2 1.14 1.79 0.040 24. BD ( 1) C 3- H 15 89. RY ( 1) C 4 0.98 1.71 0.037 25. BD ( 1) C 4- C 5 44. BD*( 1) C 3- C 4 1.86 1.20 0.042 25. BD ( 1) C 4- C 5 46. BD*( 1) C 3- H 15 2.04 1.03 0.041 25. BD ( 1) C 4- C 5 48. BD*( 1) C 4- H 14 1.01 1.04 0.029 25. BD ( 1) C 4- C 5 49. BD*( 1) C 5- C 6 2.10 1.19 0.045 25. BD ( 1) C 4- C 5 51. BD*( 1) C 5- H 13 1.11 1.05 0.030 25. BD ( 1) C 4- C 5 53. BD*( 1) C 6- C 9 2.97 1.06 0.050 25. BD ( 1) C 4- C 5 79. RY ( 1) C 3 0.79 1.83 0.034 25. BD ( 1) C 4- C 5 80. RY ( 2) C 3 1.01 1.37 0.033 25. BD ( 1) C 4- C 5 109. RY ( 1) C 6 2.29 1.84 0.058 26. BD ( 1) C 4- H 14 41. BD*( 1) C 2- C 3 3.37 1.08 0.054 26. BD ( 1) C 4- H 14 44. BD*( 1) C 3- C 4 0.52 1.09 0.021 26. BD ( 1) C 4- H 14 47. BD*( 1) C 4- C 5 0.51 1.09 0.021 26. BD ( 1) C 4- H 14 49. BD*( 1) C 5- C 6 3.25 1.08 0.053 26. BD ( 1) C 4- H 14 79. RY ( 1) C 3 0.85 1.72 0.034 26. BD ( 1) C 4- H 14 99. RY ( 1) C 5 0.80 1.72 0.033 27. BD ( 1) C 5- C 6 47. BD*( 1) C 4- C 5 1.84 1.20 0.042 27. BD ( 1) C 5- C 6 48. BD*( 1) C 4- H 14 2.01 1.04 0.041 27. BD ( 1) C 5- C 6 51. BD*( 1) C 5- H 13 1.13 1.05 0.031 27. BD ( 1) C 5- C 6 52. BD*( 1) C 6- C 7 3.09 1.19 0.054 27. BD ( 1) C 5- C 6 53. BD*( 1) C 6- C 9 1.42 1.06 0.035 27. BD ( 1) C 5- C 6 54. BD*( 1) C 7- H 8 1.79 1.05 0.039 27. BD ( 1) C 5- C 6 56. BD*( 1) C 9- O 12 1.62 1.21 0.040 27. BD ( 1) C 5- C 6 89. RY ( 1) C 4 1.03 1.82 0.039 27. BD ( 1) C 5- C 6 90. RY ( 2) C 4 0.98 1.31 0.032 27. BD ( 1) C 5- C 6 119. RY ( 1) C 7 0.75 1.83 0.033 27. BD ( 1) C 5- C 6 130. RY ( 1) C 9 0.52 1.42 0.024 28. BD ( 2) C 5- C 6 43. BD*( 2) C 2- C 7 21.61 0.31 0.073 28. BD ( 2) C 5- C 6 45. BD*( 2) C 3- C 4 20.19 0.30 0.069 28. BD ( 2) C 5- C 6 57. BD*( 2) C 9- O 12 23.99 0.28 0.074 28. BD ( 2) C 5- C 6 92. RY ( 4) C 4 1.81 0.98 0.038 28. BD ( 2) C 5- C 6 102. RY ( 4) C 5 0.51 1.71 0.026 28. BD ( 2) C 5- C 6 121. RY ( 3) C 7 1.65 1.51 0.044 28. BD ( 2) C 5- C 6 134. RY ( 5) C 9 0.85 1.99 0.037 29. BD ( 1) C 5- H 13 44. BD*( 1) C 3- C 4 3.19 1.09 0.053 29. BD ( 1) C 5- H 13 47. BD*( 1) C 4- C 5 0.59 1.09 0.023 29. BD ( 1) C 5- H 13 49. BD*( 1) C 5- C 6 0.61 1.08 0.023 29. BD ( 1) C 5- H 13 52. BD*( 1) C 6- C 7 3.77 1.08 0.057 29. BD ( 1) C 5- H 13 89. RY ( 1) C 4 0.96 1.71 0.036 29. BD ( 1) C 5- H 13 109. RY ( 1) C 6 0.74 1.73 0.032 29. BD ( 1) C 5- H 13 110. RY ( 2) C 6 0.62 1.81 0.030 30. BD ( 1) C 6- C 7 37. BD*( 1) C 1- C 2 2.83 1.04 0.048 30. BD ( 1) C 6- C 7 42. BD*( 1) C 2- C 7 2.13 1.20 0.045 30. BD ( 1) C 6- C 7 49. BD*( 1) C 5- C 6 3.12 1.19 0.054 30. BD ( 1) C 6- C 7 51. BD*( 1) C 5- H 13 1.97 1.04 0.040 30. BD ( 1) C 6- C 7 53. BD*( 1) C 6- C 9 1.49 1.06 0.035 30. BD ( 1) C 6- C 7 54. BD*( 1) C 7- H 8 1.13 1.04 0.031 30. BD ( 1) C 6- C 7 55. BD*( 1) C 9- O 10 1.85 0.96 0.038 30. BD ( 1) C 6- C 7 69. RY ( 1) C 2 1.33 1.89 0.045 30. BD ( 1) C 6- C 7 70. RY ( 2) C 2 1.30 1.57 0.040 30. BD ( 1) C 6- C 7 99. RY ( 1) C 5 0.66 1.83 0.031 30. BD ( 1) C 6- C 7 130. RY ( 1) C 9 1.27 1.42 0.038 31. BD ( 1) C 6- C 9 42. BD*( 1) C 2- C 7 2.14 1.21 0.045 31. BD ( 1) C 6- C 9 47. BD*( 1) C 4- C 5 1.65 1.20 0.040 31. BD ( 1) C 6- C 9 49. BD*( 1) C 5- C 6 1.46 1.20 0.037 31. BD ( 1) C 6- C 9 52. BD*( 1) C 6- C 7 1.17 1.20 0.033 31. BD ( 1) C 6- C 9 56. BD*( 1) C 9- O 12 0.51 1.22 0.022 31. BD ( 1) C 6- C 9 58. BD*( 1) O 10- H 11 2.64 1.02 0.046 31. BD ( 1) C 6- C 9 99. RY ( 1) C 5 1.61 1.84 0.048 31. BD ( 1) C 6- C 9 119. RY ( 1) C 7 1.66 1.83 0.049 31. BD ( 1) C 6- C 9 151. RY ( 1) O 12 1.32 1.88 0.044 32. BD ( 1) C 7- H 8 41. BD*( 1) C 2- C 3 3.64 1.07 0.056 32. BD ( 1) C 7- H 8 42. BD*( 1) C 2- C 7 0.73 1.09 0.025 32. BD ( 1) C 7- H 8 49. BD*( 1) C 5- C 6 3.85 1.07 0.057 32. BD ( 1) C 7- H 8 52. BD*( 1) C 6- C 7 0.63 1.08 0.023 32. BD ( 1) C 7- H 8 53. BD*( 1) C 6- C 9 0.53 0.95 0.020 32. BD ( 1) C 7- H 8 69. RY ( 1) C 2 1.16 1.78 0.041 32. BD ( 1) C 7- H 8 109. RY ( 1) C 6 0.59 1.73 0.029 32. BD ( 1) C 7- H 8 110. RY ( 2) C 6 0.72 1.80 0.032 33. BD ( 1) C 9- O 10 52. BD*( 1) C 6- C 7 1.44 1.44 0.041 33. BD ( 1) C 9- O 10 109. RY ( 1) C 6 0.57 2.09 0.031 34. BD ( 1) C 9- O 12 49. BD*( 1) C 5- C 6 0.91 1.52 0.033 34. BD ( 1) C 9- O 12 53. BD*( 1) C 6- C 9 1.15 1.39 0.036 34. BD ( 1) C 9- O 12 109. RY ( 1) C 6 0.67 2.17 0.034 35. BD ( 2) C 9- O 12 50. BD*( 2) C 5- C 6 4.86 0.43 0.041 35. BD ( 2) C 9- O 12 57. BD*( 2) C 9- O 12 0.87 0.42 0.017 35. BD ( 2) C 9- O 12 141. RY ( 2) O 10 0.54 1.39 0.024 36. BD ( 1) O 10- H 11 53. BD*( 1) C 6- C 9 4.96 1.18 0.068 36. BD ( 1) O 10- H 11 56. BD*( 1) C 9- O 12 1.58 1.33 0.041 36. BD ( 1) O 10- H 11 136. RY ( 7) C 9 0.58 2.73 0.035 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H8O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.25798 2. CR ( 1) C 2 2.00000 -10.27541 3. CR ( 1) C 3 2.00000 -10.26928 4. CR ( 1) C 4 2.00000 -10.26777 5. CR ( 1) C 5 2.00000 -10.26899 6. CR ( 1) C 6 2.00000 -10.27364 7. CR ( 1) C 7 2.00000 -10.26524 8. CR ( 1) C 9 2.00000 -10.39174 9. CR ( 1) O 10 2.00000 -19.28050 10. CR ( 1) O 12 2.00000 -19.21991 11. LP ( 1) O 10 1.97699 -0.55908 56(v),130(v),133(v),53(v) 12. LP ( 2) O 10 1.82832 -0.34868 57(v),132(v),138(v) 13. LP ( 1) O 12 1.97751 -0.57227 130(v),53(v),55(v),133(v) 14. LP ( 2) O 12 1.84568 -0.27162 55(v),53(v),131(v),133(v) 155(g) 15. BD ( 1) C 1- C 2 1.98371 -0.55371 52(v),44(v),42(g),41(g) 79(v),119(v),120(v) 16. BD ( 1) C 1- H 16 1.99067 -0.47859 41(v),70(v) 17. BD ( 1) C 1- H 17 1.97921 -0.47728 43(v),42(v),71(v) 18. BD ( 1) C 1- H 18 1.98321 -0.47827 43(v),42(v),71(v) 19. BD ( 1) C 2- C 3 1.97594 -0.59769 42(g),54(v),44(g),48(v) 37(g),89(v),90(v),59(v) 46(g),38(v),120(v),119(v) 20. BD ( 1) C 2- C 7 1.97557 -0.59928 110(v),41(g),52(g),53(v) 46(v),37(g),54(g),79(v) 59(v) 21. BD ( 2) C 2- C 7 1.63725 -0.25223 45(v),50(v),39(v),40(v) 82(v),111(v),60(v),81(v) 121(g) 22. BD ( 1) C 3- C 4 1.98025 -0.60201 37(v),41(g),51(v),47(g) 70(v),100(v),69(v),46(g) 48(g),99(v) 23. BD ( 2) C 3- C 4 1.66023 -0.25770 50(v),43(v),102(v) 24. BD ( 1) C 3- H 15 1.98249 -0.49347 42(v),47(v),69(v),89(v) 41(g),44(g) 25. BD ( 1) C 4- C 5 1.97960 -0.60128 53(v),109(v),49(g),46(v) 44(g),51(g),80(v),48(g) 79(v) 26. BD ( 1) C 4- H 14 1.98261 -0.49371 41(v),49(v),79(v),99(v) 44(g),47(g) 27. BD ( 1) C 5- C 6 1.97534 -0.60234 52(g),48(v),47(g),54(v) 56(v),53(g),51(g),89(v) 90(v),119(v),130(v) 28. BD ( 2) C 5- C 6 1.64995 -0.25765 57(v),43(v),45(v),92(v) 121(v),134(v),102(g) 29. BD ( 1) C 5- H 13 1.98137 -0.49184 52(v),44(v),89(v),109(v) 110(v),49(g),47(g) 30. BD ( 1) C 6- C 7 1.97246 -0.59686 49(g),37(v),42(g),51(v) 55(v),53(g),69(v),70(v) 130(v),54(g),99(v) 31. BD ( 1) C 6- C 9 1.97568 -0.60527 58(v),42(v),119(v),47(v) 99(v),49(g),151(v),52(g) 56(g) 32. BD ( 1) C 7- H 8 1.98040 -0.48429 49(v),41(v),69(v),42(g) 110(v),52(g),109(v),53(v) 33. BD ( 1) C 9- O 10 1.99592 -0.84600 52(v),109(v) 34. BD ( 1) C 9- O 12 1.99679 -0.92719 53(g),49(v),109(v) 35. BD ( 2) C 9- O 12 1.98589 -0.39466 50(v),57(g),141(v) 36. BD ( 1) O 10- H 11 1.98690 -0.71566 53(v),56(v),136(v) ------ non-Lewis ---------------------------------- 37. BD*( 1) C 1- C 2 0.01523 0.44441 38. BD*( 1) C 1- H 16 0.00420 0.42499 39. BD*( 1) C 1- H 17 0.00880 0.42126 40. BD*( 1) C 1- H 18 0.00720 0.42107 41. BD*( 1) C 2- C 3 0.02353 0.58619 42. BD*( 1) C 2- C 7 0.02127 0.60557 43. BD*( 2) C 2- C 7 0.30388 0.04827 44. BD*( 1) C 3- C 4 0.01434 0.59560 45. BD*( 2) C 3- C 4 0.31671 0.03862 46. BD*( 1) C 3- H 15 0.01328 0.43285 47. BD*( 1) C 4- C 5 0.01487 0.59674 48. BD*( 1) C 4- H 14 0.01285 0.44126 49. BD*( 1) C 5- C 6 0.02209 0.59035 50. BD*( 2) C 5- C 6 0.37236 0.03831 51. BD*( 1) C 5- H 13 0.01334 0.44542 52. BD*( 1) C 6- C 7 0.01997 0.59187 53. BD*( 1) C 6- C 9 0.06693 0.46133 54. BD*( 1) C 7- H 8 0.01535 0.44266 55. BD*( 1) C 9- O 10 0.09941 0.36488 56. BD*( 1) C 9- O 12 0.01855 0.60978 57. BD*( 2) C 9- O 12 0.24757 0.02651 58. BD*( 1) O 10- H 11 0.01346 0.41216 59. RY ( 1) C 1 0.00272 0.74973 60. RY ( 2) C 1 0.00062 1.30295 61. RY ( 3) C 1 0.00025 0.72709 62. RY ( 4) C 1 0.00002 1.79066 63. RY ( 5) C 1 0.00002 2.11801 64. RY ( 6) C 1 0.00001 2.25501 65. RY ( 7) C 1 0.00001 1.99050 66. RY ( 8) C 1 0.00000 2.46673 67. RY ( 9) C 1 0.00000 1.95704 68. RY (10) C 1 0.00000 2.15991 69. RY ( 1) C 2 0.00451 1.29678 70. RY ( 2) C 2 0.00330 0.97496 71. RY ( 3) C 2 0.00167 0.84980 72. RY ( 4) C 2 0.00055 1.91413 73. RY ( 5) C 2 0.00026 2.20694 74. RY ( 6) C 2 0.00019 1.49386 75. RY ( 7) C 2 0.00012 1.73948 76. RY ( 8) C 2 0.00008 3.81069 77. RY ( 9) C 2 0.00001 2.33691 78. RY (10) C 2 0.00000 2.36643 79. RY ( 1) C 3 0.00458 1.22495 80. RY ( 2) C 3 0.00205 0.77219 81. RY ( 3) C 3 0.00058 1.91760 82. RY ( 4) C 3 0.00040 0.71160 83. RY ( 5) C 3 0.00019 1.14079 84. RY ( 6) C 3 0.00007 2.28965 85. RY ( 7) C 3 0.00003 4.04457 86. RY ( 8) C 3 0.00001 2.20432 87. RY ( 9) C 3 0.00000 1.78629 88. RY (10) C 3 0.00000 2.24967 89. RY ( 1) C 4 0.00476 1.22102 90. RY ( 2) C 4 0.00261 0.70595 91. RY ( 3) C 4 0.00059 1.91341 92. RY ( 4) C 4 0.00041 0.72225 93. RY ( 5) C 4 0.00025 1.08026 94. RY ( 6) C 4 0.00010 2.34778 95. RY ( 7) C 4 0.00004 4.08749 96. RY ( 8) C 4 0.00000 2.35500 97. RY ( 9) C 4 0.00000 1.70140 98. RY (10) C 4 0.00000 2.14864 99. RY ( 1) C 5 0.00463 1.23106 100. RY ( 2) C 5 0.00247 0.77116 101. RY ( 3) C 5 0.00077 1.13983 102. RY ( 4) C 5 0.00051 1.45036 103. RY ( 5) C 5 0.00016 1.25426 104. RY ( 6) C 5 0.00009 2.21171 105. RY ( 7) C 5 0.00004 2.70215 106. RY ( 8) C 5 0.00003 3.61025 107. RY ( 9) C 5 0.00001 1.74394 108. RY (10) C 5 0.00000 2.33943 109. RY ( 1) C 6 0.00557 1.24218 110. RY ( 2) C 6 0.00489 1.31915 111. RY ( 3) C 6 0.00075 1.70457 112. RY ( 4) C 6 0.00072 1.27716 113. RY ( 5) C 6 0.00059 0.93465 114. RY ( 6) C 6 0.00019 1.85881 115. RY ( 7) C 6 0.00016 2.41995 116. RY ( 8) C 6 0.00008 4.04670 117. RY ( 9) C 6 0.00003 2.28619 118. RY (10) C 6 0.00000 2.36734 119. RY ( 1) C 7 0.00506 1.22847 120. RY ( 2) C 7 0.00266 0.83147 121. RY ( 3) C 7 0.00065 1.25001 122. RY ( 4) C 7 0.00047 1.34469 123. RY ( 5) C 7 0.00021 1.07947 124. RY ( 6) C 7 0.00008 2.36927 125. RY ( 7) C 7 0.00004 3.47259 126. RY ( 8) C 7 0.00002 2.87013 127. RY ( 9) C 7 0.00001 1.75569 128. RY (10) C 7 0.00000 2.40283 129. RY ( 1) H 8 0.00146 0.60426 130. RY ( 1) C 9 0.02033 0.81851 131. RY ( 2) C 9 0.00879 1.51765 132. RY ( 3) C 9 0.00384 2.09650 133. RY ( 4) C 9 0.00271 1.96147 134. RY ( 5) C 9 0.00110 1.72904 135. RY ( 6) C 9 0.00106 2.31766 136. RY ( 7) C 9 0.00046 2.01422 137. RY ( 8) C 9 0.00023 2.57352 138. RY ( 9) C 9 0.00004 0.78083 139. RY (10) C 9 0.00001 2.28273 140. RY ( 1) O 10 0.00100 1.56840 141. RY ( 2) O 10 0.00066 0.99295 142. RY ( 3) O 10 0.00052 1.75487 143. RY ( 4) O 10 0.00005 1.60016 144. RY ( 5) O 10 0.00004 1.81730 145. RY ( 6) O 10 0.00003 1.74110 146. RY ( 7) O 10 0.00001 2.59994 147. RY ( 8) O 10 0.00000 2.57746 148. RY ( 9) O 10 0.00000 1.90140 149. RY (10) O 10 0.00000 2.99325 150. RY ( 1) H 11 0.00311 0.62201 151. RY ( 1) O 12 0.00183 1.27168 152. RY ( 2) O 12 0.00054 1.03574 153. RY ( 3) O 12 0.00013 2.32401 154. RY ( 4) O 12 0.00009 2.31728 155. RY ( 5) O 12 0.00006 2.07856 156. RY ( 6) O 12 0.00003 2.02298 157. RY ( 7) O 12 0.00003 1.84937 158. RY ( 8) O 12 0.00000 2.03074 159. RY ( 9) O 12 0.00000 2.37976 160. RY (10) O 12 0.00000 2.57392 161. RY ( 1) H 13 0.00088 0.58403 162. RY ( 1) H 14 0.00077 0.55207 163. RY ( 1) H 15 0.00094 0.56026 164. RY ( 1) H 16 0.00065 0.64720 165. RY ( 1) H 17 0.00080 0.63695 166. RY ( 1) H 18 0.00077 0.63909 ------------------------------- Total Lewis 70.23991 ( 97.5554%) Valence non-Lewis 1.64520 ( 2.2850%) Rydberg non-Lewis 0.11488 ( 0.1596%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 10 2 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 2 7 D 3 4 S 3 15 S 4 5 S 4 14 D 5 6 S 5 13 S 6 7 S 6 9 S 7 8 S 9 10 D 9 12 S 10 11 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.07887186 2 2 0 143 0 2.000 1.258 2 38/134 0.07485024 39 172 0 138 0 0.159 0.051 3 45/281 0.07481450 16 694 0 0 0 0.020 0.007 QPNRT(45/281): D(0)=0.10299979; D(w)=0.07481450; dbmax=0.020; dbrms=0.007 Timing(sec): search=9.07; Gram matrix=1.90; minimize=0.04; other=0.21 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2. C 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 0 0 0 0 0 0 0 1 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 0 1 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 0 1 0 0 0 0 6. C 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 0 7. C 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. C 0 0 0 0 0 1 0 0 0 1 0 2 0 0 0 0 0 10. O 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 12. O 0 0 0 0 0 0 0 0 2 0 0 2 0 0 0 0 0 13. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 ---- --- 1. C 1 2. C 0 3. C 0 4. C 0 5. C 0 6. C 0 7. C 0 8. H 0 9. C 0 10. O 0 11. H 0 12. O 0 13. H 0 14. H 0 15. H 0 16. H 0 17. H 0 18. H 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 13.97 2 13.89 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7 3 12.70 C 9- O 10, ( C 9- O 12), ( O 10), O 12 4 12.62 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 9- O 10, ( C 9- O 12), ( O 10), O 12 5 5.38 ( C 9- O 10), C 9- O 12, O 10, ( O 12) 6 5.30 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 9- O 10), C 9- O 12, O 10, ( O 12) 7 5.22 ( C 6- C 9), C 9- O 12, C 6, ( O 12) 8 5.14 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 6- C 9), C 9- O 12, C 6, ( O 12) 9 1.67 ( C 6- C 7), C 6- C 9, ( C 9- O 12), C 7, ( O 10), O 12 10 1.43 ( C 1- C 2), C 2- C 7, ( C 6- C 7), C 1 11 1.38 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 4 12 1.36 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- H 8), C 5 13 1.35 ( C 2- C 3), C 2- C 7, ( C 7- H 8), H 8 14 1.31 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 14), ( C 5- C 6), ( C 5- C 6), C 6- C 7, H 14 15 1.31 C 1- C 2, ( C 1- H 16), ( C 2- C 3), C 3 16 1.29 C 5- C 6, ( C 5- H 13), ( C 6- C 7), H 13 17 1.26 ( C 5- C 6), C 6- C 9, ( C 9- O 12), C 5 18 1.06 C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), ( C 3- H 15), C 4- C 5, ( C 5- C 6), C 6- C 7, H 15 19 1.06 ( C 4- C 5), C 5- C 6, ( C 6- C 9), C 9 20 1.01 ( C 2- C 3), C 3- C 4, ( C 4- H 14), C 2 21 1.01 ( C 1- C 2), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 1, C 2 22 1.00 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 13), C 6- C 7, C 3 23 0.90 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 9, ( C 9- O 12), C 7 24 0.88 C 3- C 4, ( C 3- H 15), ( C 4- C 5), H 15 25 0.86 C 3- C 4, ( C 3- H 15), ( C 4- C 5), C 5 26 0.80 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 14), ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6 27 0.73 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 13), C 6- C 7, H 13 28 0.64 C 1- C 2, ( C 1- H 18), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 7 29 0.59 C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), ( C 3- H 15), C 4- C 5, ( C 5- C 6), C 6- C 7, C 7 30 0.55 ( C 5- C 6), C 6- C 9, ( C 9- O 12), C 5, ( O 10), O 12 31 0.54 ( C 1- C 2), ( C 2- C 3), C 2, C 3 32 0.40 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 1 33 0.31 ( C 1- C 2), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 2, C 7 34 0.28 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- H 8), H 8 35 0.19 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 9, ( C 9- O 12), C 7, ( O 10), O 12 36 0.16 ( C 1- C 2), C 2- C 7, ( C 6- C 7), C 9- O 10, ( C 9- O 12), C 1, ( O 10), O 12 37 0.11 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 9- O 10, ( C 9- O 12), C 4, ( O 10), O 12 others 0.37 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0298 0.9668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9668 0.0286 1.4834 0.0000 0.0000 0.0000 1.5020 0.0000 0.0000 c 0.9320 --- 1.4545 0.0000 0.0000 0.0000 1.4662 0.0000 0.0000 i 0.0348 --- 0.0288 0.0000 0.0000 0.0000 0.0358 0.0000 0.0000 3. C t 0.0000 1.4834 0.0287 1.5004 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4545 --- 1.4663 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0288 --- 0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.5004 0.0150 1.5023 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4663 --- 1.4542 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0341 --- 0.0481 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.5023 0.0412 1.4752 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4542 --- 1.4002 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0481 --- 0.0750 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4752 0.1117 1.4525 0.0000 0.9312 c 0.0000 0.0000 0.0000 0.0000 1.4002 --- 1.3795 0.0000 0.8563 i 0.0000 0.0000 0.0000 0.0000 0.0750 --- 0.0730 0.0000 0.0749 7. C t 0.0000 1.5020 0.0000 0.0000 0.0000 1.4525 0.0432 0.9684 0.0000 c 0.0000 1.4662 0.0000 0.0000 0.0000 1.3795 --- 0.7138 0.0000 i 0.0000 0.0358 0.0000 0.0000 0.0000 0.0730 --- 0.2546 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9684 0.0171 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7138 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2546 --- 0.0000 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9312 0.0000 0.0000 0.0107 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.8563 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0749 0.0000 0.0000 --- 10. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1517 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6089 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5428 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9064 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1299 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7765 13. H t 0.0000 0.0000 0.0000 0.0000 0.9697 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7166 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2531 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9678 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7284 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2394 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9866 0.9997 0.9936 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7417 0.7472 0.7457 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2449 0.2525 0.2480 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9660 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7326 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2334 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.9678 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7284 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2394 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.9697 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7166 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2531 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 1.1517 0.0000 1.9064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6089 0.0000 1.1299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.5428 0.0000 0.7765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. O t 1.8243 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.4272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.5728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.4272 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.5728 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. O t 0.0000 0.0000 2.0721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0141 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9467 3.1666 0.7802 7.9531 2. C 3.9522 3.8528 0.0994 7.9616 3. C 3.9497 3.6534 0.2963 7.9570 4. C 3.9705 3.6489 0.3215 7.9709 5. C 3.9472 3.5710 0.3761 7.9767 6. C 3.8588 3.6359 0.2229 7.9412 7. C 3.9229 3.5595 0.3634 7.9323 8. H 0.9684 0.7138 0.2546 1.9709 9. C 3.9893 2.5950 1.3943 8.0000 10. O 2.1517 1.0361 1.1156 7.9520 11. H 1.0000 0.4272 0.5728 2.0000 12. O 1.9064 1.1299 0.7765 7.9569 13. H 0.9697 0.7166 0.2531 1.9801 14. H 0.9678 0.7284 0.2394 1.9639 15. H 0.9660 0.7326 0.2334 1.9709 16. H 0.9866 0.7417 0.2449 1.9732 17. H 0.9997 0.7472 0.2525 1.9994 18. H 0.9936 0.7457 0.2480 1.9873 $NRTSTR STR ! Wgt=13.97%; rhoNL=1.76009; D(0)=0.10300 LONE 10 2 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 2 7 D 3 4 S 3 15 S 4 5 S 4 14 D 5 6 S 5 13 S 6 7 S 6 9 S 7 8 S 9 10 D 9 12 S 10 11 END END STR ! Wgt=13.89%; rhoNL=1.80279; D(0)=0.10424 LONE 10 2 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 D 2 3 S 2 7 S 3 4 S 3 15 D 4 5 S 4 14 S 5 6 S 5 13 D 6 7 S 6 9 S 7 8 S 9 10 D 9 12 S 10 11 END END STR ! Wgt=12.70%; rhoNL=2.10177; D(0)=0.11255 LONE 10 1 12 3 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 2 7 D 3 4 S 3 15 S 4 5 S 4 14 D 5 6 S 5 13 S 6 7 S 6 9 S 7 8 D 9 10 S 9 12 S 10 11 END END STR ! Wgt=12.62%; rhoNL=2.14447; D(0)=0.11369 LONE 10 1 12 3 END BOND S 1 2 S 1 16 S 1 17 S 1 18 D 2 3 S 2 7 S 3 4 S 3 15 D 4 5 S 4 14 S 5 6 S 5 13 D 6 7 S 6 9 S 7 8 D 9 10 S 9 12 S 10 11 END END STR ! Wgt=5.38%; rhoNL=2.73093; D(0)=0.12829 LONE 10 3 12 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 2 7 D 3 4 S 3 15 S 4 5 S 4 14 D 5 6 S 5 13 S 6 7 S 6 9 S 7 8 T 9 12 S 10 11 END END STR ! Wgt=5.30%; rhoNL=2.77363; D(0)=0.12929 LONE 10 3 12 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 D 2 3 S 2 7 S 3 4 S 3 15 D 4 5 S 4 14 S 5 6 S 5 13 D 6 7 S 6 9 S 7 8 T 9 12 S 10 11 END END STR ! Wgt=5.22%; rhoNL=2.63301; D(0)=0.12597 LONE 6 1 10 2 12 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 2 7 D 3 4 S 3 15 S 4 5 S 4 14 D 5 6 S 5 13 S 6 7 S 7 8 S 9 10 T 9 12 S 10 11 END END STR ! Wgt=5.14%; rhoNL=2.67571; D(0)=0.12698 LONE 6 1 10 2 12 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 D 2 3 S 2 7 S 3 4 S 3 15 D 4 5 S 4 14 S 5 6 S 5 13 D 6 7 S 7 8 S 9 10 T 9 12 S 10 11 END END STR ! Wgt=1.67%; rhoNL=4.26529; D(0)=0.16031 LONE 7 1 10 1 12 3 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 2 7 D 3 4 S 3 15 S 4 5 S 4 14 D 5 6 S 5 13 D 6 9 S 7 8 S 9 10 S 9 12 S 10 11 END END STR ! Wgt=1.43%; rhoNL=3.66580; D(0)=0.14862 LONE 1 1 10 2 12 2 END BOND S 1 16 S 1 17 S 1 18 S 2 3 T 2 7 D 3 4 S 3 15 S 4 5 S 4 14 D 5 6 S 5 13 S 6 9 S 7 8 S 9 10 D 9 12 S 10 11 END END STR ! Wgt=1.38%; rhoNL=3.70526; D(0)=0.14942 LONE 4 1 10 2 12 2 END BOND S 1 16 S 1 17 S 1 18 T 2 3 S 2 7 S 3 15 D 4 5 S 4 14 S 5 6 S 5 13 D 6 7 S 6 9 S 7 8 S 9 10 D 9 12 S 10 11 END END STR ! Wgt=1.36%; rhoNL=3.51578; D(0)=0.14555 LONE 5 1 10 2 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 D 2 3 S 2 7 S 3 4 S 3 15 D 4 5 S 4 14 S 5 13 T 6 7 S 6 9 S 9 10 D 9 12 S 10 11 END END STR ! Wgt=1.35%; rhoNL=3.69450; D(0)=0.14920 LONE 8 1 10 2 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 T 2 7 D 3 4 S 3 15 S 4 5 S 4 14 D 5 6 S 5 13 S 6 7 S 6 9 S 9 10 D 9 12 S 10 11 END END STR ! Wgt=1.31%; rhoNL=3.73828; D(0)=0.15009 LONE 10 2 12 2 14 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 D 2 3 S 2 7 S 3 4 S 3 15 T 4 5 S 5 13 D 6 7 S 6 9 S 7 8 S 9 10 D 9 12 S 10 11 END END STR ! Wgt=1.31%; rhoNL=3.47913; D(0)=0.14479 LONE 3 1 10 2 12 2 END BOND D 1 2 S 1 17 S 1 18 D 2 7 D 3 4 S 3 15 S 4 5 S 4 14 D 5 6 S 5 13 S 6 7 S 6 9 S 7 8 S 9 10 D 9 12 S 10 11 END END STR ! Wgt=1.29%; rhoNL=3.69272; D(0)=0.14917 LONE 10 2 12 2 13 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 2 7 D 3 4 S 3 15 S 4 5 S 4 14 T 5 6 S 6 9 S 7 8 S 9 10 D 9 12 S 10 11 END END STR ! Wgt=1.26%; rhoNL=3.18835; D(0)=0.13861 LONE 5 1 10 2 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 2 7 D 3 4 S 3 15 S 4 5 S 4 14 S 5 6 S 5 13 S 6 7 D 6 9 S 7 8 S 9 10 S 9 12 S 10 11 END END STR ! Wgt=1.06%; rhoNL=3.73552; D(0)=0.15003 LONE 10 2 12 2 15 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 T 2 3 S 3 4 D 4 5 S 4 14 S 5 6 S 5 13 D 6 7 S 6 9 S 7 8 S 9 10 D 9 12 S 10 11 END END STR ! Wgt=1.06%; rhoNL=3.63039; D(0)=0.14790 LONE 9 1 10 2 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 2 7 D 3 4 S 3 15 S 4 14 T 5 6 S 5 13 S 6 7 S 7 8 S 9 10 D 9 12 S 10 11 END END STR ! Wgt=1.01%; rhoNL=3.45681; D(0)=0.14433 LONE 2 1 10 2 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 D 2 7 T 3 4 S 3 15 S 4 5 D 5 6 S 5 13 S 6 7 S 6 9 S 7 8 S 9 10 D 9 12 S 10 11 END END STR ! Wgt=1.01%; rhoNL=3.70093; D(0)=0.14933 LONE 1 1 2 1 10 2 12 2 END BOND S 1 16 S 1 17 S 1 18 D 2 3 S 3 4 S 3 15 D 4 5 S 4 14 S 5 6 S 5 13 D 6 7 S 6 9 S 7 8 S 9 10 D 9 12 S 10 11 END END $END NBO analysis completed in 12.26 CPU seconds (13 wall seconds) Maximum scratch memory used by NBO was 53627575 words (409.15 MB) Maximum scratch memory used by G16NBO was 50875 words (0.39 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513830/Gau-3946.EUF" Read unf file /scratch/webmo-13362/513830/Gau-3946.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title m-toluic acid C8H8O2 NAtoms= 18 NBasis= 166 NBsUse= 166 ICharg= 0 Multip= 1 NE= 72 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 18 LenBuf= 4000 NRI=1 N= 18 Recovered energy= -459.838209612 dipole= -0.481586917838 0.585014260680 0.010232362106 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RM06\6-31G(d)\C8H8O2\ZDANOVSKAIA\25-Aug-2020\ 0\\#N M06/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\m -toluic acid C8H8O2\\0,1\C\C,1,1.499761516\C,2,1.398525491,1,120.53282 37\C,3,1.389565195,2,121.2517118,1,179.4083377,0\C,4,1.389608577,3,120 .1556859,2,0.06704154,0\C,5,1.394558668,4,119.2676592,3,0.02851393,0\C ,2,1.390353905,3,118.1461587,4,-0.15803552,0\H,7,1.089607629,2,120.711 6051,3,-179.7955814,0\C,6,1.479160373,7,117.6040344,2,-179.9595204,0\O ,9,1.349681165,6,112.9601824,7,-179.967522,0\H,10,0.972667216,9,105.37 388,6,179.9980048,0\O,9,1.210305953,6,125.1040958,7,0.02307435,0\H,5,1 .087053673,6,119.8815056,7,-179.9015078,0\H,4,1.088482455,5,119.926339 3,6,-179.841057,0\H,3,1.091040076,2,119.0031674,7,179.782281,0\H,1,1.0 96073354,2,111.5087264,3,171.2440909,0\H,1,1.098855477,2,111.3589804,3 ,-68.67435312,0\H,1,1.098030159,2,111.4816637,3,50.59409235,0\\Version =ES64L-G16RevC.01\State=1-A\HF=-459.8382096\RMSD=4.731e-09\Dipole=0.75 74358,0.0077138,0.0224459\Quadrupole=-1.4923956,-3.3797192,4.8721148,- 0.033545,-3.6312123,0.0175975\PG=C01 [X(C8H8O2)]\\@ The archive entry for this job was punched. The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 4 minutes 52.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 53.7 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 25 10:55:01 2020.